GENERAL INFO

Title: 000269865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9NO2
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: -666.936234415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6511 1.0174 0.0829 7.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0337 -76.8642 -90.9903 4.6211 0.2803 0.2090

JOB |

Energies

Energy Value Units
SCF Done: -666.936237448 Eh
Zero-point correction 0.179453 Eh
Thermal correction to Energy 0.191294 Eh
Thermal correction to Enthalpy 0.192238 Eh
Thermal correction to Gibbs Free Energy 0.140369 Eh
Sum of electronic and zero-point Energies -666.756784 Eh
Sum of electronic and thermal Energies -666.744943 Eh
Sum of electronic and thermal Enthalpies -666.743999 Eh
Sum of electronic and thermal Free Energies -666.795868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6499 1.0294 0.0020 7.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0344 -76.8576 -90.9915 4.4794 0.0298 -0.0077

Report data Creative Commons License
This HTML file Creative Commons License