GENERAL INFO

Title: 000255659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2
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: -419.760175995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3997 -2.7123 -0.7184 2.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9539 -60.7504 -60.8622 10.0717 3.1320 -0.2947

JOB |

Energies

Energy Value Units
SCF Done: -419.760183598 Eh
Zero-point correction 0.163195 Eh
Thermal correction to Energy 0.172951 Eh
Thermal correction to Enthalpy 0.173896 Eh
Thermal correction to Gibbs Free Energy 0.127700 Eh
Sum of electronic and zero-point Energies -419.596989 Eh
Sum of electronic and thermal Energies -419.587232 Eh
Sum of electronic and thermal Enthalpies -419.586288 Eh
Sum of electronic and thermal Free Energies -419.632484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3434 2.8130 -0.0137 2.8339

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4558 -60.8597 -60.6864 -10.3332 0.0613 1.9224

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