GENERAL INFO

Title: 000136362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69684
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: -268.746416811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0093 0.0016 1.9187 1.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7751 -41.7719 -37.3370 0.6771 -0.0201 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -268.746430272 Eh
Zero-point correction 0.162883 Eh
Thermal correction to Energy 0.171134 Eh
Thermal correction to Enthalpy 0.172078 Eh
Thermal correction to Gibbs Free Energy 0.131718 Eh
Sum of electronic and zero-point Energies -268.583547 Eh
Sum of electronic and thermal Energies -268.575297 Eh
Sum of electronic and thermal Enthalpies -268.574352 Eh
Sum of electronic and thermal Free Energies -268.614712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.0001 -1.9188 1.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8247 -41.7222 -37.4616 -0.9236 0.0017 0.0007

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