GENERAL INFO

Title: 000138231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -268.741551517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3968 0.3115 -0.0702 0.5093

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1569 -34.1606 -42.2274 1.1804 5.2374 1.8081

JOB |

Energies

Energy Value Units
SCF Done: -268.741479587 Eh
Zero-point correction 0.163347 Eh
Thermal correction to Energy 0.171771 Eh
Thermal correction to Enthalpy 0.172715 Eh
Thermal correction to Gibbs Free Energy 0.131369 Eh
Sum of electronic and zero-point Energies -268.578132 Eh
Sum of electronic and thermal Energies -268.569708 Eh
Sum of electronic and thermal Enthalpies -268.568764 Eh
Sum of electronic and thermal Free Energies -268.610111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3706 0.3422 -0.0680 0.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5113 -34.2916 -42.7249 1.6451 5.0881 0.9971

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