/NHEt2/NHEt2_Cs_3 NHEt2_Cs_3

GENERAL INFO

Title:	/NHEt2/NHEt2_Cs_3 NHEt2_Cs_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/322384
Program:	Gaussian 03 AM64L-G03RevD.02
Author:	Pye, Cory
Formula:	C4H11N
Calculation type:	Geometry optimization Minimum
Method(s):	RHF RMP2-FC
Temperature	298.150 298.150 298.150 298.150 298.150 298.150 K
Pressure	1.00000 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:	-209.770363136	Eh

Energy	Value	Units
H3CC	1.08527292	Eh
H3ACC	111.68054672	Eh
H3BCC	109.62920619	Eh
H3CCC	110.19069931	Eh
H3ACCN	289.3369064	Eh
H3BCCN	169.57373411	Eh
H3CCCN	50.06768405	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.9642	-0.8287	0.0000	1.2714

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-33.4427	-30.2948	-30.9307	0.3505	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-209.770363136	Eh
Zero-point correction	0.178024	Eh
Thermal correction to Energy	0.183695	Eh
Thermal correction to Enthalpy	0.184639	Eh
Thermal correction to Gibbs Free Energy	0.149039	Eh
Sum of electronic and zero-point Energies	-209.592339	Eh
Sum of electronic and thermal Energies	-209.586668	Eh
Sum of electronic and thermal Enthalpies	-209.585724	Eh
Sum of electronic and thermal Free Energies	-209.621324	Eh

Energy	Value	Units
H3CC	1.08527292	Eh
H3ACC	111.68054672	Eh
H3BCC	109.62920619	Eh
H3CCC	110.19069931	Eh
H3ACCN	289.3369064	Eh
H3BCCN	169.57373411	Eh
H3CCCN	50.06768405	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.9642	-0.8287	0.0000	1.2714

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-33.4427	-30.2948	-30.9307	0.3505	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-211.132978415	Eh

Energy	Value	Units
H3CC	1.08228805	Eh
H3ACC	111.26813052	Eh
H3BCC	110.47180469	Eh
H3CCC	109.2419009	Eh
H3ACCN	293.56753179	Eh
H3BCCN	173.32373781	Eh
H3CCCN	53.19349381	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.4005	-1.1040	0.0000	1.1744

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-34.7894	-32.9360	-33.2262	1.4709	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-211.132978415	Eh
Zero-point correction	0.159671	Eh
Thermal correction to Energy	0.165636	Eh
Thermal correction to Enthalpy	0.166580	Eh
Thermal correction to Gibbs Free Energy	0.130543	Eh
Sum of electronic and zero-point Energies	-210.973308	Eh
Sum of electronic and thermal Energies	-210.967343	Eh
Sum of electronic and thermal Enthalpies	-210.966398	Eh
Sum of electronic and thermal Free Energies	-211.002436	Eh

Energy	Value	Units
H3CC	1.08228805	Eh
H3ACC	111.26813052	Eh
H3BCC	110.47180469	Eh
H3CCC	109.2419009	Eh
H3ACCN	293.56753179	Eh
H3BCCN	173.32373781	Eh
H3CCCN	53.19349381	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.4005	-1.1040	0.0000	1.1744

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-34.7894	-32.9360	-33.2262	1.4709	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-212.307624375	Eh

Energy	Value	Units
H3CC	1.08427863	Eh
H3ACC	112.23882008	Eh
H3BCC	110.13374022	Eh
H3CCC	110.19836777	Eh
H3ACCN	292.52099542	Eh
H3BCCN	172.78837413	Eh
H3CCCN	53.04544329	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.5635	-0.9947	0.0000	1.1432

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-35.3852	-32.5073	-33.1612	1.1931	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-212.307624375	Eh
Zero-point correction	0.160416	Eh
Thermal correction to Energy	0.166179	Eh
Thermal correction to Enthalpy	0.167123	Eh
Thermal correction to Gibbs Free Energy	0.131521	Eh
Sum of electronic and zero-point Energies	-212.147208	Eh
Sum of electronic and thermal Energies	-212.141445	Eh
Sum of electronic and thermal Enthalpies	-212.140501	Eh
Sum of electronic and thermal Free Energies	-212.176103	Eh

Energy	Value	Units
H3CC	1.08427863	Eh
H3ACC	112.23882008	Eh
H3BCC	110.13374022	Eh
H3CCC	110.19836777	Eh
H3ACCN	292.52099542	Eh
H3BCCN	172.78837413	Eh
H3CCCN	53.04544329	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.5635	-0.9947	0.0000	1.1432

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-35.3852	-32.5073	-33.1612	1.1931	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-212.312133039	Eh

Energy	Value	Units
H3CC	1.08465596	Eh
H3ACC	112.25310034	Eh
H3BCC	110.0317569	Eh
H3CCC	110.33676562	Eh
H3ACCN	293.05381808	Eh
H3BCCN	173.38253542	Eh
H3CCCN	53.68088045	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.6136	-1.0080	0.0000	1.1801

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-36.0399	-32.9555	-33.4549	1.2837	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
Zero-point correction	0.160063	Eh
Thermal correction to Energy	0.165835	Eh
Thermal correction to Enthalpy	0.166779	Eh
Thermal correction to Gibbs Free Energy	0.131163	Eh
Sum of electronic and zero-point Energies	-212.152070	Eh
Sum of electronic and thermal Energies	-212.146298	Eh
Sum of electronic and thermal Enthalpies	-212.145354	Eh
Sum of electronic and thermal Free Energies	-212.180970	Eh

Energy	Value	Units
H3CC	1.08465596	Eh
H3ACC	112.25310034	Eh
H3BCC	110.0317569	Eh
H3CCC	110.33676562	Eh
H3ACCN	293.05381808	Eh
H3BCCN	173.38253542	Eh
H3CCCN	53.68088045	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.6136	-1.0080	0.0000	1.1801

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-36.0399	-32.9555	-33.4549	1.2837	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-212.306339957	Eh


alpha-alpha	T2 =	0.2699770076e-01	E2 =	-0.8201527272e-01
alpha-beta	T2 =	0.1709839745e+00	E2 =	-0.5270001014e+00
beta-beta	T2 =	0.2699770076e-01	E2 =	-0.8201527272e-01
	ANorm	0.1106787864e+01
	E2	-0.6910306468e+00
	EUMP2	-0.21299737060336e+03

Energy	Value	Units
H3CC	1.09235226	Eh
H3ACC	112.07309746	Eh
H3BCC	110.18514534	Eh
H3CCC	109.69987392	Eh
H3ACCN	291.61252855	Eh
H3BCCN	171.73599589	Eh
H3CCCN	51.94678646	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.6768	-0.9711	0.0000	1.1837

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-35.7206	-32.5209	-33.2326	1.0435	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-212.306339957	Eh
Zero-point correction	0.153784	Eh
Thermal correction to Energy	0.159671	Eh
Thermal correction to Enthalpy	0.160615	Eh
Thermal correction to Gibbs Free Energy	0.124849	Eh
Sum of electronic and zero-point Energies	-212.843587	Eh
Sum of electronic and thermal Energies	-212.837700	Eh
Sum of electronic and thermal Enthalpies	-212.836756	Eh
Sum of electronic and thermal Free Energies	-212.872521	Eh


alpha-alpha	T2 =	0.2699770067e-01	E2 =	-0.8201527275e-01
alpha-beta	T2 =	0.1709839743e+00	E2 =	-0.5270001020e+00
beta-beta	T2 =	0.2699770067e-01	E2 =	-0.8201527275e-01
	ANorm	0.1565234408e+01
	E2	-0.6910306475e+00
	EUMP2	-0.21299737060403e+03

Energy	Value	Units
H3CC	1.09235226	Eh
H3ACC	112.07309746	Eh
H3BCC	110.18514534	Eh
H3CCC	109.69987392	Eh
H3ACCN	291.61252855	Eh
H3BCCN	171.73599589	Eh
H3CCCN	51.94678646	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.6768	-0.9711	0.0000	1.1837

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-35.7206	-32.5209	-33.2326	1.0435	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-212.310782313	Eh


alpha-alpha	T2 =	0.2797943617e-01	E2 =	-0.8339722410e-01
alpha-beta	T2 =	0.1745209682e+00	E2 =	-0.5326190986e+00
beta-beta	T2 =	0.2797943617e-01	E2 =	-0.8339722410e-01
	ANorm	0.1109269958e+01
	E2	-0.6994135468e+00
	EUMP2	-0.21301019586006e+03

Energy	Value	Units
H3CC	1.09352832	Eh
H3ACC	112.09373515	Eh
H3BCC	110.00776816	Eh
H3CCC	109.86034505	Eh
H3ACCN	291.67126282	Eh
H3BCCN	171.92244446	Eh
H3CCCN	52.23402461	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.7059	-0.9728	0.0000	1.2020

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-36.3651	-32.9679	-33.5318	1.1469	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-212.310782313	Eh
Zero-point correction	0.152884	Eh
Thermal correction to Energy	0.158815	Eh
Thermal correction to Enthalpy	0.159759	Eh
Thermal correction to Gibbs Free Energy	0.123899	Eh
Sum of electronic and zero-point Energies	-212.857311	Eh
Sum of electronic and thermal Energies	-212.851381	Eh
Sum of electronic and thermal Enthalpies	-212.850437	Eh
Sum of electronic and thermal Free Energies	-212.886297	Eh


alpha-alpha	T2 =	0.2797943617e-01	E2 =	-0.8339722413e-01
alpha-beta	T2 =	0.1745209682e+00	E2 =	-0.5326190988e+00
beta-beta	T2 =	0.2797943617e-01	E2 =	-0.8339722413e-01
	ANorm	0.1568744619e+01
	E2	-0.6994135471e+00
	EUMP2	-0.21301019586035e+03

Energy	Value	Units
H3CC	1.09352832	Eh
H3ACC	112.09373515	Eh
H3BCC	110.00776816	Eh
H3CCC	109.86034505	Eh
H3ACCN	291.67126282	Eh
H3BCCN	171.92244446	Eh
H3CCCN	52.23402461	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.7059	-0.9728	0.0000	1.2020

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-36.3651	-32.9679	-33.5318	1.1469	0.0000	0.0000

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