GENERAL INFO

Title: 000011951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -495.926698210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.5520 -0.0002 1.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6153 -57.8761 -79.1086 0.0002 -0.0198 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -495.926698210 Eh
Zero-point correction 0.177459 Eh
Thermal correction to Energy 0.187689 Eh
Thermal correction to Enthalpy 0.188633 Eh
Thermal correction to Gibbs Free Energy 0.142775 Eh
Sum of electronic and zero-point Energies -495.749239 Eh
Sum of electronic and thermal Energies -495.739009 Eh
Sum of electronic and thermal Enthalpies -495.738065 Eh
Sum of electronic and thermal Free Energies -495.783924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.5520 0.0002 1.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6152 -58.0340 -79.1086 0.0000 -0.0198 -0.0004

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