GENERAL INFO

Title: 000014553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9228
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: -571.928378882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.9545 0.0006 1.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2889 -66.4269 -90.3435 0.0001 -0.0001 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -571.928378877 Eh
Zero-point correction 0.186782 Eh
Thermal correction to Energy 0.197596 Eh
Thermal correction to Enthalpy 0.198540 Eh
Thermal correction to Gibbs Free Energy 0.149760 Eh
Sum of electronic and zero-point Energies -571.741597 Eh
Sum of electronic and thermal Energies -571.730783 Eh
Sum of electronic and thermal Enthalpies -571.729839 Eh
Sum of electronic and thermal Free Energies -571.778619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.9545 0.0006 1.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2889 -66.4356 -90.3435 0.0002 -0.0001 -0.0024

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