GENERAL INFO

Title: 000283357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H12N2
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: -268.708881880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2582 0.9394 -0.8206 1.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8087 -40.5256 -39.6115 -1.4751 -0.3828 -0.3443

JOB |

Energies

Energy Value Units
SCF Done: -268.708888024 Eh
Zero-point correction 0.161520 Eh
Thermal correction to Energy 0.169681 Eh
Thermal correction to Enthalpy 0.170626 Eh
Thermal correction to Gibbs Free Energy 0.130201 Eh
Sum of electronic and zero-point Energies -268.547368 Eh
Sum of electronic and thermal Energies -268.539207 Eh
Sum of electronic and thermal Enthalpies -268.538262 Eh
Sum of electronic and thermal Free Energies -268.578687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3004 0.9144 0.7822 1.7717

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8369 -40.5719 -39.7083 1.5189 -0.0152 0.3234

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