GENERAL INFO

Title: 000080063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 1 O 1
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: -591.852743693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0655 -0.1555 -0.0002 6.0675

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6376 -69.2916 -85.0418 -15.8322 -0.0018 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -591.852805655 Eh
Zero-point correction 0.175245 Eh
Thermal correction to Energy 0.186674 Eh
Thermal correction to Enthalpy 0.187618 Eh
Thermal correction to Gibbs Free Energy 0.137944 Eh
Sum of electronic and zero-point Energies -591.677560 Eh
Sum of electronic and thermal Energies -591.666132 Eh
Sum of electronic and thermal Enthalpies -591.665187 Eh
Sum of electronic and thermal Free Energies -591.714862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0219 0.7416 -0.0002 6.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8860 -72.4621 -85.0429 -17.0200 0.0019 0.0004

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