GENERAL INFO

Title: 000135423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68932
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: -591.897338265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1407 0.8103 -0.0007 6.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5499 -66.5609 -85.1199 -1.6989 0.0061 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -591.897349644 Eh
Zero-point correction 0.176861 Eh
Thermal correction to Energy 0.187530 Eh
Thermal correction to Enthalpy 0.188474 Eh
Thermal correction to Gibbs Free Energy 0.141067 Eh
Sum of electronic and zero-point Energies -591.720489 Eh
Sum of electronic and thermal Energies -591.709820 Eh
Sum of electronic and thermal Enthalpies -591.708876 Eh
Sum of electronic and thermal Free Energies -591.756283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1708 0.5366 0.0007 6.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7782 -66.7283 -85.1201 2.3025 0.0060 0.0007

Report data Creative Commons License
This HTML file Creative Commons License