GENERAL INFO

Title: 000080511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50586
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: -268.730489376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2611 1.0834 2.0490 2.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7670 -39.7179 -39.5306 1.8994 1.7102 -4.0054

JOB |

Energies

Energy Value Units
SCF Done: -268.730448775 Eh
Zero-point correction 0.162968 Eh
Thermal correction to Energy 0.171541 Eh
Thermal correction to Enthalpy 0.172486 Eh
Thermal correction to Gibbs Free Energy 0.130023 Eh
Sum of electronic and zero-point Energies -268.567481 Eh
Sum of electronic and thermal Energies -268.558907 Eh
Sum of electronic and thermal Enthalpies -268.557963 Eh
Sum of electronic and thermal Free Energies -268.600425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2735 0.7794 2.1813 2.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7617 -38.5869 -40.9477 1.6256 1.9346 -3.9661

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