/NHEt2/NHEt2_C1_3 NHEt2_C1_3c

GENERAL INFO

Title:	/NHEt2/NHEt2_C1_3 NHEt2_C1_3c
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/322380
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 K
Pressure	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:	-212.308176416	Eh

Energy	Value	Units
H3CC	1.08458055	Eh
H4CC	1.08439044	Eh
H3ACC	111.48999381	Eh
H3BCC	110.74662792	Eh
H3CCC	110.19848935	Eh
H4ACC	111.74552525	Eh
H4BCC	110.29184731	Eh
H4CCC	110.39811793	Eh
H3ACCN	299.14780808	Eh
H3BCCN	178.69426538	Eh
H3CCCN	58.70691302	Eh
H4ACCN	-294.69013272	Eh
H4BCCN	-175.22984767	Eh
H4CCCN	-55.15344728	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.1504	-0.8276	0.7918	1.1552

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-33.3310	-32.1397	-35.6421	0.2576	-0.4390	0.4618

JOB |

Energies

Energy	Value	Units
SCF Done:	-212.308176416	Eh
Zero-point correction	0.160495	Eh
Thermal correction to Energy	0.167038	Eh
Thermal correction to Enthalpy	0.167982	Eh
Thermal correction to Gibbs Free Energy	0.130483	Eh
Sum of electronic and zero-point Energies	-212.147682	Eh
Sum of electronic and thermal Energies	-212.141138	Eh
Sum of electronic and thermal Enthalpies	-212.140194	Eh
Sum of electronic and thermal Free Energies	-212.177693	Eh

Energy	Value	Units
H3CC	1.08458055	Eh
H4CC	1.08439044	Eh
H3ACC	111.48999381	Eh
H3BCC	110.74662792	Eh
H3CCC	110.19848935	Eh
H4ACC	111.74552525	Eh
H4BCC	110.29184731	Eh
H4CCC	110.39811793	Eh
H3ACCN	299.14780808	Eh
H3BCCN	178.69426538	Eh
H3CCCN	58.70691302	Eh
H4ACCN	-294.69013272	Eh
H4BCCN	-175.22984767	Eh
H4CCCN	-55.15344728	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.1504	-0.8276	0.7918	1.1552

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-33.3310	-32.1397	-35.6421	0.2576	-0.4390	0.4618

JOB |

Energies

Energy	Value	Units
SCF Done:	-212.312662830	Eh

Energy	Value	Units
H3CC	1.08484592	Eh
H4CC	1.08477546	Eh
H3ACC	111.5716822	Eh
H3BCC	110.61367629	Eh
H3CCC	110.26732658	Eh
H4ACC	111.79184398	Eh
H4BCC	110.16152239	Eh
H4CCC	110.56194327	Eh
H3ACCN	299.33904568	Eh
H3BCCN	178.93752072	Eh
H3CCCN	59.01819066	Eh
H4ACCN	-294.76999539	Eh
H4BCCN	-175.41110737	Eh
H4CCCN	-55.38108013	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.1562	-0.8196	0.8482	1.1898

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-33.6175	-32.5426	-36.3460	0.2685	-0.4934	0.4789

JOB |

Energies

Energy	Value	Units
Zero-point correction	0.160165	Eh
Thermal correction to Energy	0.166710	Eh
Thermal correction to Enthalpy	0.167654	Eh
Thermal correction to Gibbs Free Energy	0.130191	Eh
Sum of electronic and zero-point Energies	-212.152497	Eh
Sum of electronic and thermal Energies	-212.145953	Eh
Sum of electronic and thermal Enthalpies	-212.145009	Eh
Sum of electronic and thermal Free Energies	-212.182472	Eh

Energy	Value	Units
H3CC	1.08484592	Eh
H4CC	1.08477546	Eh
H3ACC	111.5716822	Eh
H3BCC	110.61367629	Eh
H3CCC	110.26732658	Eh
H4ACC	111.79184398	Eh
H4BCC	110.16152239	Eh
H4CCC	110.56194327	Eh
H3ACCN	299.33904568	Eh
H3BCCN	178.93752072	Eh
H3CCCN	59.01819066	Eh
H4ACCN	-294.76999539	Eh
H4BCCN	-175.41110737	Eh
H4CCCN	-55.38108013	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.1562	-0.8196	0.8482	1.1898

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-33.6175	-32.5426	-36.3460	0.2685	-0.4934	0.4789

JOB |

Energies

Energy	Value	Units
SCF Done:	-212.306794009	Eh


alpha-alpha	T2 =	0.2699756561e-01	E2 =	-0.8206052422e-01
alpha-beta	T2 =	0.1709594772e+00	E2 =	-0.5270876927e+00
beta-beta	T2 =	0.2699756561e-01	E2 =	-0.8206052422e-01
	ANorm	0.1106776675e+01
	E2	-0.6912087412e+00
	EUMP2	-0.21299800275016e+03

Energy	Value	Units
H3CC	1.09244301	Eh
H4CC	1.09258465	Eh
H3ACC	111.33652785	Eh
H3BCC	110.75890057	Eh
H3CCC	109.71275189	Eh
H4ACC	111.51091981	Eh
H4BCC	110.36691896	Eh
H4CCC	109.94165907	Eh
H3ACCN	299.05721972	Eh
H3BCCN	178.4409736	Eh
H3CCCN	58.39786506	Eh
H4ACCN	-293.04551755	Eh
H4BCCN	-173.54590605	Eh
H4CCCN	-53.40654608	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.1664	-0.7651	0.9143	1.2037

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-33.3715	-32.2057	-35.9536	0.2286	-0.4258	0.1685

JOB |

Energies

Energy	Value	Units
SCF Done:	-212.306794009	Eh
Zero-point correction	0.153982	Eh
Thermal correction to Energy	0.160587	Eh
Thermal correction to Enthalpy	0.161531	Eh
Thermal correction to Gibbs Free Energy	0.124174	Eh
Sum of electronic and zero-point Energies	-212.844020	Eh
Sum of electronic and thermal Energies	-212.837416	Eh
Sum of electronic and thermal Enthalpies	-212.836472	Eh
Sum of electronic and thermal Free Energies	-212.873828	Eh


alpha-alpha	T2 =	0.2699756568e-01	E2 =	-0.8206052454e-01
alpha-beta	T2 =	0.1709594776e+00	E2 =	-0.5270876946e+00
beta-beta	T2 =	0.2699756568e-01	E2 =	-0.8206052454e-01
	ANorm	0.1565218585e+01
	E2	-0.6912087437e+00
	EUMP2	-0.21299800275271e+03

Energy	Value	Units
H3CC	1.09244301	Eh
H4CC	1.09258465	Eh
H3ACC	111.33652785	Eh
H3BCC	110.75890057	Eh
H3CCC	109.71275189	Eh
H4ACC	111.51091981	Eh
H4BCC	110.36691896	Eh
H4CCC	109.94165907	Eh
H3ACCN	299.05721972	Eh
H3BCCN	178.4409736	Eh
H3CCCN	58.39786506	Eh
H4ACCN	-293.04551755	Eh
H4BCCN	-173.54590605	Eh
H4CCCN	-53.40654608	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.1664	-0.7651	0.9143	1.2037

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-33.3715	-32.2057	-35.9536	0.2286	-0.4258	0.1685

JOB |

Energies

Energy	Value	Units
SCF Done:	-212.311261915	Eh


alpha-alpha	T2 =	0.2799320902e-01	E2 =	-0.8345536360e-01
alpha-beta	T2 =	0.1745581206e+00	E2 =	-0.5327903951e+00
beta-beta	T2 =	0.2799320902e-01	E2 =	-0.8345536360e-01
	ANorm	0.1109299120e+01
	E2	-0.6997011223e+00
	EUMP2	-0.21301096303730e+03

Energy	Value	Units
H3CC	1.09343095	Eh
H4CC	1.09377789	Eh
H3ACC	111.30701839	Eh
H3BCC	110.63166535	Eh
H3CCC	109.81148942	Eh
H4ACC	111.6069893	Eh
H4BCC	110.10760436	Eh
H4CCC	110.14428525	Eh
H3ACCN	299.74340738	Eh
H3BCCN	179.16607655	Eh
H3CCCN	59.20216392	Eh
H4ACCN	-293.48197267	Eh
H4BCCN	-174.16173916	Eh
H4CCCN	-54.13125478	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.1758	-0.7635	0.9406	1.2242

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-33.6921	-32.6109	-36.6115	0.2567	-0.5009	0.2419

JOB |

Energies

Energy	Value	Units
SCF Done:	-212.311261915	Eh
Zero-point correction	0.153109	Eh
Thermal correction to Energy	0.159740	Eh
Thermal correction to Enthalpy	0.160684	Eh
Thermal correction to Gibbs Free Energy	0.123294	Eh
Sum of electronic and zero-point Energies	-212.857854	Eh
Sum of electronic and thermal Energies	-212.851223	Eh
Sum of electronic and thermal Enthalpies	-212.850279	Eh
Sum of electronic and thermal Free Energies	-212.887669	Eh


alpha-alpha	T2 =	0.2799320903e-01	E2 =	-0.8345536369e-01
alpha-beta	T2 =	0.1745581207e+00	E2 =	-0.5327903957e+00
beta-beta	T2 =	0.2799320903e-01	E2 =	-0.8345536369e-01
	ANorm	0.1568785861e+01
	E2	-0.6997011231e+00
	EUMP2	-0.21301096303807e+03

Energy	Value	Units
H3CC	1.09343095	Eh
H4CC	1.09377789	Eh
H3ACC	111.30701839	Eh
H3BCC	110.63166535	Eh
H3CCC	109.81148942	Eh
H4ACC	111.6069893	Eh
H4BCC	110.10760436	Eh
H4CCC	110.14428525	Eh
H3ACCN	299.74340738	Eh
H3BCCN	179.16607655	Eh
H3CCCN	59.20216392	Eh
H4ACCN	-293.48197267	Eh
H4BCCN	-174.16173916	Eh
H4CCCN	-54.13125478	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.1758	-0.7635	0.9406	1.2242

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-33.6921	-32.6109	-36.6115	0.2567	-0.5009	0.2419

Report data

Creative Commons License

This HTML file

Creative Commons License