GENERAL INFO

Title: 000067486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -532.785501223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1627 -0.6234 -0.0001 1.3192

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8760 -64.1184 -80.8599 7.0183 -0.0001 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -532.785500308 Eh
Zero-point correction 0.162494 Eh
Thermal correction to Energy 0.171221 Eh
Thermal correction to Enthalpy 0.172165 Eh
Thermal correction to Gibbs Free Energy 0.128679 Eh
Sum of electronic and zero-point Energies -532.623006 Eh
Sum of electronic and thermal Energies -532.614280 Eh
Sum of electronic and thermal Enthalpies -532.613335 Eh
Sum of electronic and thermal Free Energies -532.656822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1586 0.6309 -0.0001 1.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7922 -64.2087 -80.8599 7.0433 0.0001 0.0006

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