GENERAL INFO

Title: 000015374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12488
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: -268.705500896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0159 0.0144 -0.0106 0.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9859 -39.7339 -39.5247 -1.3630 -1.6535 -3.6696

JOB |

Energies

Energy Value Units
SCF Done: -268.705478964 Eh
Zero-point correction 0.162626 Eh
Thermal correction to Energy 0.171122 Eh
Thermal correction to Enthalpy 0.172066 Eh
Thermal correction to Gibbs Free Energy 0.129200 Eh
Sum of electronic and zero-point Energies -268.542853 Eh
Sum of electronic and thermal Energies -268.534357 Eh
Sum of electronic and thermal Enthalpies -268.533413 Eh
Sum of electronic and thermal Free Energies -268.576279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0159 0.0156 0.0088 0.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9823 -38.8394 -40.4229 1.1490 -1.8040 3.5849

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