GENERAL INFO

Title: 000251081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2
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: -572.023746467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7154 -2.9994 0.0002 3.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9946 -72.9389 -86.8650 -10.7515 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -572.023776899 Eh
Zero-point correction 0.189004 Eh
Thermal correction to Energy 0.199489 Eh
Thermal correction to Enthalpy 0.200433 Eh
Thermal correction to Gibbs Free Energy 0.153049 Eh
Sum of electronic and zero-point Energies -571.834773 Eh
Sum of electronic and thermal Energies -571.824288 Eh
Sum of electronic and thermal Enthalpies -571.823344 Eh
Sum of electronic and thermal Free Energies -571.870728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6223 3.0506 0.0002 3.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1426 -73.7631 -86.8657 -10.6919 -0.0003 -0.0006

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