GENERAL INFO

Title: 000114641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -571.981098823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5735 0.8021 0.0389 2.6958

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3403 -76.3796 -87.3392 -13.3812 -0.1846 0.0391

JOB |

Energies

Energy Value Units
SCF Done: -571.981099693 Eh
Zero-point correction 0.187344 Eh
Thermal correction to Energy 0.198516 Eh
Thermal correction to Enthalpy 0.199460 Eh
Thermal correction to Gibbs Free Energy 0.148647 Eh
Sum of electronic and zero-point Energies -571.793755 Eh
Sum of electronic and thermal Energies -571.782584 Eh
Sum of electronic and thermal Enthalpies -571.781640 Eh
Sum of electronic and thermal Free Energies -571.832453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5722 0.8069 0.0158 2.6958

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3038 -76.4215 -87.3368 -13.3612 -0.0310 -0.0100

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