GENERAL INFO

Title: 000001045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1162
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: -268.740180923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0007 0.0009 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6280 -38.0389 -35.3901 9.8702 -0.0006 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -268.740182996 Eh
Zero-point correction 0.163573 Eh
Thermal correction to Energy 0.172137 Eh
Thermal correction to Enthalpy 0.173082 Eh
Thermal correction to Gibbs Free Energy 0.130886 Eh
Sum of electronic and zero-point Energies -268.576610 Eh
Sum of electronic and thermal Energies -268.568046 Eh
Sum of electronic and thermal Enthalpies -268.567101 Eh
Sum of electronic and thermal Free Energies -268.609297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0007 0.0009 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8179 -38.8485 -35.3902 10.4197 -0.0001 0.0001

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