GENERAL INFO

Title: 000292231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7NO2
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: -665.777872519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8549 -4.4462 3.3765 5.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9368 -86.6583 -86.7897 18.1176 11.2489 0.4059

JOB |

Energies

Energy Value Units
SCF Done: -665.777833519 Eh
Zero-point correction 0.155773 Eh
Thermal correction to Energy 0.167838 Eh
Thermal correction to Enthalpy 0.168782 Eh
Thermal correction to Gibbs Free Energy 0.116608 Eh
Sum of electronic and zero-point Energies -665.622061 Eh
Sum of electronic and thermal Energies -665.609996 Eh
Sum of electronic and thermal Enthalpies -665.609051 Eh
Sum of electronic and thermal Free Energies -665.661226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4674 3.1510 -3.5579 5.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2624 -75.5460 -87.9375 -8.5691 -9.9418 3.9930

Report data Creative Commons License
This HTML file Creative Commons License