GENERAL INFO

Title: 000169613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 1 O 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: -666.994901799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7634 -0.2654 -0.9109 2.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1121 -73.8297 -92.9117 -2.1088 5.4270 0.6547

JOB |

Energies

Energy Value Units
SCF Done: -666.994917328 Eh
Zero-point correction 0.178107 Eh
Thermal correction to Energy 0.190377 Eh
Thermal correction to Enthalpy 0.191321 Eh
Thermal correction to Gibbs Free Energy 0.138732 Eh
Sum of electronic and zero-point Energies -666.816811 Eh
Sum of electronic and thermal Energies -666.804541 Eh
Sum of electronic and thermal Enthalpies -666.803597 Eh
Sum of electronic and thermal Free Energies -666.856185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7819 0.0937 -0.9093 2.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3831 -74.1246 -92.9318 -0.2076 -5.0921 0.1720

Report data Creative Commons License
This HTML file Creative Commons License