GENERAL INFO

Title: 000009190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -570.791726731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.7364 0.0000 4.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7926 -82.3777 -85.2015 0.0000 -0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -570.791726730 Eh
Zero-point correction 0.166256 Eh
Thermal correction to Energy 0.175712 Eh
Thermal correction to Enthalpy 0.176656 Eh
Thermal correction to Gibbs Free Energy 0.131321 Eh
Sum of electronic and zero-point Energies -570.625471 Eh
Sum of electronic and thermal Energies -570.616015 Eh
Sum of electronic and thermal Enthalpies -570.615071 Eh
Sum of electronic and thermal Free Energies -570.660406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.7364 0.0000 4.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7926 -82.6625 -85.2015 -0.0001 0.0002 -0.0003

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