GENERAL INFO

Title: 000219990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O
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: -647.177129378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3313 -1.6210 -0.0705 1.6560

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8644 -85.4546 -91.9120 4.7191 1.6600 -2.0014

JOB |

Energies

Energy Value Units
SCF Done: -647.177135304 Eh
Zero-point correction 0.193176 Eh
Thermal correction to Energy 0.205076 Eh
Thermal correction to Enthalpy 0.206020 Eh
Thermal correction to Gibbs Free Energy 0.153517 Eh
Sum of electronic and zero-point Energies -646.983960 Eh
Sum of electronic and thermal Energies -646.972060 Eh
Sum of electronic and thermal Enthalpies -646.971116 Eh
Sum of electronic and thermal Free Energies -647.023618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3596 -1.6131 -0.1053 1.6560

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6809 -85.4408 -92.0336 4.2595 1.4461 -1.9227

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