GENERAL INFO

Title: 000068476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -456.661496692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1388 -4.5550 0.0010 4.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3128 -57.5589 -69.8937 -4.9042 0.0021 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -456.661498127 Eh
Zero-point correction 0.149652 Eh
Thermal correction to Energy 0.158008 Eh
Thermal correction to Enthalpy 0.158952 Eh
Thermal correction to Gibbs Free Energy 0.116729 Eh
Sum of electronic and zero-point Energies -456.511846 Eh
Sum of electronic and thermal Energies -456.503491 Eh
Sum of electronic and thermal Enthalpies -456.502546 Eh
Sum of electronic and thermal Free Energies -456.544769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4277 4.4727 0.0010 4.6951

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8283 -58.7160 -69.8935 -4.0793 -0.0021 0.0026

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