GENERAL INFO

Title: 000234375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9NO3
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: -742.041318213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4508 -3.2798 -2.9254 4.6281

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1672 -90.8783 -100.8533 3.2483 -2.6896 -4.8036

JOB |

Energies

Energy Value Units
SCF Done: -742.041337552 Eh
Zero-point correction 0.182241 Eh
Thermal correction to Energy 0.195277 Eh
Thermal correction to Enthalpy 0.196221 Eh
Thermal correction to Gibbs Free Energy 0.140964 Eh
Sum of electronic and zero-point Energies -741.859097 Eh
Sum of electronic and thermal Energies -741.846060 Eh
Sum of electronic and thermal Enthalpies -741.845116 Eh
Sum of electronic and thermal Free Energies -741.900374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7006 -4.2467 0.7030 4.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6829 -97.5581 -93.5078 0.3371 -2.7343 5.4508

Report data Creative Commons License
This HTML file Creative Commons License