/NHEt2/NHEt2_C1_6 NHEt2_C1_6

GENERAL INFO

Title:	/NHEt2/NHEt2_C1_6 NHEt2_C1_6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/322376
Program:	Gaussian 03 AM64L-G03RevD.02
Author:	Pye, Cory
Formula:	C4H11N
Calculation type:	Geometry optimization Minimum
Method(s):	RHF RMP2-FC
Temperature	298.150 298.150 298.150 298.150 298.150 K
Pressure	1.00000 1.00000 1.00000 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

0 1

Full point group


Full point group		NOp

JOB |

Energies

Energy	Value	Units
SCF Done:	-209.773273861	Eh

Energy	Value	Units
H3CC	1.08621167	Eh
H4CC	1.08497169	Eh
H3ACC	109.68393163	Eh
H3BCC	111.60371239	Eh
H3CCC	110.70834277	Eh
H4ACC	109.80392406	Eh
H4BCC	110.23537788	Eh
H4CCC	111.40169058	Eh
H3ACCN	186.39346725	Eh
H3BCCN	66.64356975	Eh
H3CCCN	-54.23360831	Eh
H4ACCN	-171.69715555	Eh
H4BCCN	-51.98964143	Eh
H4CCCN	68.56528011	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.5541	-0.5706	-0.9999	1.2777

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-31.2527	-32.6012	-32.3038	-0.8982	-0.7457	-1.8469

JOB |

Energies

Energy	Value	Units
SCF Done:	-209.773273861	Eh
Zero-point correction	0.178224	Eh
Thermal correction to Energy	0.184636	Eh
Thermal correction to Enthalpy	0.185581	Eh
Thermal correction to Gibbs Free Energy	0.147967	Eh
Sum of electronic and zero-point Energies	-209.595050	Eh
Sum of electronic and thermal Energies	-209.588637	Eh
Sum of electronic and thermal Enthalpies	-209.587693	Eh
Sum of electronic and thermal Free Energies	-209.625306	Eh

Energy	Value	Units
H3CC	1.08621167	Eh
H4CC	1.08497169	Eh
H3ACC	109.68393163	Eh
H3BCC	111.60371239	Eh
H3CCC	110.70834277	Eh
H4ACC	109.80392406	Eh
H4BCC	110.23537788	Eh
H4CCC	111.40169058	Eh
H3ACCN	186.39346725	Eh
H3BCCN	66.64356975	Eh
H3CCCN	-54.23360831	Eh
H4ACCN	-171.69715555	Eh
H4BCCN	-51.98964143	Eh
H4CCCN	68.56528011	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.5541	-0.5706	-0.9999	1.2777

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-31.2527	-32.6012	-32.3038	-0.8982	-0.7457	-1.8469

JOB |

Energies

Energy	Value	Units
SCF Done:	-211.135770531	Eh

Energy	Value	Units
H3CC	1.0852884	Eh
H4CC	1.08339998	Eh
H3ACC	110.52719241	Eh
H3BCC	111.24521345	Eh
H3CCC	110.31113135	Eh
H4ACC	110.58134984	Eh
H4BCC	109.19070871	Eh
H4CCC	111.26885623	Eh
H3ACCN	180.79986632	Eh
H3BCCN	60.61079225	Eh
H3CCCN	-59.57250681	Eh
H4ACCN	-175.56520926	Eh
H4BCCN	-55.26026819	Eh
H4CCCN	64.36049725	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.5441	0.0307	0.8636	1.0212

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-33.9762	-32.8397	-35.5174	0.5175	-1.5992	1.4279

JOB |

Energies

Energy	Value	Units
SCF Done:	-211.135770531	Eh
Zero-point correction	0.159916	Eh
Thermal correction to Energy	0.166600	Eh
Thermal correction to Enthalpy	0.167544	Eh
Thermal correction to Gibbs Free Energy	0.129597	Eh
Sum of electronic and zero-point Energies	-210.975855	Eh
Sum of electronic and thermal Energies	-210.969171	Eh
Sum of electronic and thermal Enthalpies	-210.968227	Eh
Sum of electronic and thermal Free Energies	-211.006173	Eh

Energy	Value	Units
H3CC	1.0852884	Eh
H4CC	1.08339998	Eh
H3ACC	110.52719241	Eh
H3BCC	111.24521345	Eh
H3CCC	110.31113135	Eh
H4ACC	110.58134984	Eh
H4BCC	109.19070871	Eh
H4CCC	111.26885623	Eh
H3ACCN	180.79986632	Eh
H3BCCN	60.61079225	Eh
H3CCCN	-59.57250681	Eh
H4ACCN	-175.56520926	Eh
H4BCCN	-55.26026819	Eh
H4CCCN	64.36049725	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.5441	0.0307	0.8636	1.0212

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-33.9762	-32.8397	-35.5174	0.5175	-1.5992	1.4279

JOB |

Energies

Energy	Value	Units
SCF Done:	-212.309583322	Eh

Energy	Value	Units
H3CC	1.0871735	Eh
H4CC	1.08504459	Eh
H3ACC	110.39657432	Eh
H3BCC	112.18609659	Eh
H3CCC	110.92649858	Eh
H4ACC	110.27874077	Eh
H4BCC	110.24908086	Eh
H4CCC	112.06841059	Eh
H3ACCN	183.67447247	Eh
H3BCCN	63.71408216	Eh
H3CCCN	-56.97731906	Eh
H4ACCN	-174.26952012	Eh
H4BCCN	-54.28878846	Eh
H4CCCN	66.16961002	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.5328	-0.2164	0.8702	1.0430

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-33.6704	-33.8343	-34.8236	0.9562	-1.1820	2.0148

JOB |

Energies

Energy	Value	Units
SCF Done:	-212.309583322	Eh
Zero-point correction	0.160521	Eh
Thermal correction to Energy	0.167085	Eh
Thermal correction to Enthalpy	0.168030	Eh
Thermal correction to Gibbs Free Energy	0.130019	Eh
Sum of electronic and zero-point Energies	-212.149062	Eh
Sum of electronic and thermal Energies	-212.142498	Eh
Sum of electronic and thermal Enthalpies	-212.141554	Eh
Sum of electronic and thermal Free Energies	-212.179565	Eh

Energy	Value	Units
H3CC	1.0871735	Eh
H4CC	1.08504459	Eh
H3ACC	110.39657432	Eh
H3BCC	112.18609659	Eh
H3CCC	110.92649858	Eh
H4ACC	110.27874077	Eh
H4BCC	110.24908086	Eh
H4CCC	112.06841059	Eh
H3ACCN	183.67447247	Eh
H3BCCN	63.71408216	Eh
H3CCCN	-56.97731906	Eh
H4ACCN	-174.26952012	Eh
H4BCCN	-54.28878846	Eh
H4CCCN	66.16961002	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.5328	-0.2164	0.8702	1.0430

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-33.6704	-33.8343	-34.8236	0.9562	-1.1820	2.0148

JOB |

Energies

Energy	Value	Units
SCF Done:	-212.313832344	Eh

Energy	Value	Units
H3CC	1.08738513	Eh
H4CC	1.08523105	Eh
H3ACC	110.25122063	Eh
H3BCC	112.25396911	Eh
H3CCC	111.03177119	Eh
H4ACC	110.15733345	Eh
H4BCC	110.42712729	Eh
H4CCC	112.10550634	Eh
H3ACCN	183.86427512	Eh
H3BCCN	64.01699413	Eh
H3CCCN	-56.80825395	Eh
H4ACCN	-174.45105167	Eh
H4BCCN	-54.53098282	Eh
H4CCCN	66.08176707	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.5498	-0.2806	0.8971	1.0889

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-33.9387	-34.4313	-35.2760	1.0505	-1.2479	2.2120

JOB |

Energies

Energy	Value	Units
Zero-point correction	0.160217	Eh
Thermal correction to Energy	0.166774	Eh
Thermal correction to Enthalpy	0.167719	Eh
Thermal correction to Gibbs Free Energy	0.129863	Eh
Sum of electronic and zero-point Energies	-212.153615	Eh
Sum of electronic and thermal Energies	-212.147058	Eh
Sum of electronic and thermal Enthalpies	-212.146114	Eh
Sum of electronic and thermal Free Energies	-212.183969	Eh

Energy	Value	Units
H3CC	1.08738513	Eh
H4CC	1.08523105	Eh
H3ACC	110.25122063	Eh
H3BCC	112.25396911	Eh
H3CCC	111.03177119	Eh
H4ACC	110.15733345	Eh
H4BCC	110.42712729	Eh
H4CCC	112.10550634	Eh
H3ACCN	183.86427512	Eh
H3BCCN	64.01699413	Eh
H3CCCN	-56.80825395	Eh
H4ACCN	-174.45105167	Eh
H4BCCN	-54.53098282	Eh
H4CCCN	66.08176707	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.5498	-0.2806	0.8971	1.0889

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-33.9387	-34.4313	-35.2760	1.0505	-1.2479	2.2120

JOB |

Energies

Energy	Value	Units
SCF Done:	-212.308159628	Eh


alpha-alpha	T2 =	0.2702947102e-01	E2 =	-0.8215441432e-01
alpha-beta	T2 =	0.1708686398e+00	E2 =	-0.5270790277e+00
beta-beta	T2 =	0.2702947102e-01	E2 =	-0.8215441432e-01
	ANorm	0.1106764465e+01
	E2	-0.6913878563e+00
	EUMP2	-0.21299954748391e+03

Energy	Value	Units
H3CC	1.09510511	Eh
H4CC	1.09312068	Eh
H3ACC	110.55215382	Eh
H3BCC	111.87128697	Eh
H3CCC	110.64613156	Eh
H4ACC	110.33501252	Eh
H4BCC	109.78961516	Eh
H4CCC	111.9041264	Eh
H3ACCN	183.76908079	Eh
H3BCCN	63.77226134	Eh
H3CCCN	-56.71501892	Eh
H4ACCN	-172.01962278	Eh
H4BCCN	-52.02746392	Eh
H4CCCN	68.32197608	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.5599	-0.3819	0.9147	1.1384

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-33.5471	-34.5453	-34.7018	1.1285	-1.0296	2.2011

JOB |

Energies

Energy	Value	Units
SCF Done:	-212.308159628	Eh
Zero-point correction	0.154076	Eh
Thermal correction to Energy	0.160676	Eh
Thermal correction to Enthalpy	0.161620	Eh
Thermal correction to Gibbs Free Energy	0.124051	Eh
Sum of electronic and zero-point Energies	-212.845471	Eh
Sum of electronic and thermal Energies	-212.838872	Eh
Sum of electronic and thermal Enthalpies	-212.837927	Eh
Sum of electronic and thermal Free Energies	-212.875497	Eh


alpha-alpha	T2 =	0.2702947099e-01	E2 =	-0.8215441422e-01
alpha-beta	T2 =	0.1708686396e+00	E2 =	-0.5270790272e+00
beta-beta	T2 =	0.2702947099e-01	E2 =	-0.8215441422e-01
	ANorm	0.1565201317e+01
	E2	-0.6913878557e+00
	EUMP2	-0.21299954748323e+03

Energy	Value	Units
H3CC	1.09510511	Eh
H4CC	1.09312068	Eh
H3ACC	110.55215382	Eh
H3BCC	111.87128697	Eh
H3CCC	110.64613156	Eh
H4ACC	110.33501252	Eh
H4BCC	109.78961516	Eh
H4CCC	111.9041264	Eh
H3ACCN	183.76908079	Eh
H3BCCN	63.77226134	Eh
H3CCCN	-56.71501892	Eh
H4ACCN	-172.01962278	Eh
H4BCCN	-52.02746392	Eh
H4CCCN	68.32197608	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.5599	-0.3819	0.9147	1.1384

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-33.5471	-34.5453	-34.7018	1.1285	-1.0296	2.2011

JOB |

Energies

Energy	Value	Units
SCF Done:	-212.312343426	Eh


alpha-alpha	T2 =	0.2799701448e-01	E2 =	-0.8352720177e-01
alpha-beta	T2 =	0.1744081672e+00	E2 =	-0.5327894787e+00
beta-beta	T2 =	0.2799701448e-01	E2 =	-0.8352720177e-01
	ANorm	0.1109234960e+01
	E2	-0.6998438822e+00
	EUMP2	-0.21301218730824e+03

Energy	Value	Units
H3CC	1.09601482	Eh
H4CC	1.09405385	Eh
H3ACC	110.22728864	Eh
H3BCC	112.02064228	Eh
H3CCC	110.75289354	Eh
H4ACC	110.16197076	Eh
H4BCC	109.96549833	Eh
H4CCC	111.9502082	Eh
H3ACCN	184.50391351	Eh
H3BCCN	64.67798513	Eh
H3CCCN	-56.03988899	Eh
H4ACCN	-172.22452216	Eh
H4BCCN	-52.34211902	Eh
H4CCCN	68.24962525	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.5717	-0.4033	0.9334	1.1665

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-33.8371	-35.0290	-35.2138	1.2015	-1.0997	2.3735

JOB |

Energies

Energy	Value	Units
SCF Done:	-212.312343426	Eh


alpha-alpha	T2 =	0.2799701449e-01	E2 =	-0.8352720182e-01
alpha-beta	T2 =	0.1744081673e+00	E2 =	-0.5327894789e+00
beta-beta	T2 =	0.2799701449e-01	E2 =	-0.8352720182e-01
	ANorm	0.1568695124e+01
	E2	-0.6998438826e+00
	EUMP2	-0.21301218730858e+03

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