GENERAL INFO

Title: 000150753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 N 1 O 3
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: -740.897993197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6588 -3.7517 0.0028 4.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2625 -93.1923 -94.0467 13.8094 -0.0097 0.0105

JOB |

Energies

Energy Value Units
SCF Done: -740.898015052 Eh
Zero-point correction 0.162503 Eh
Thermal correction to Energy 0.173930 Eh
Thermal correction to Enthalpy 0.174874 Eh
Thermal correction to Gibbs Free Energy 0.124080 Eh
Sum of electronic and zero-point Energies -740.735512 Eh
Sum of electronic and thermal Energies -740.724085 Eh
Sum of electronic and thermal Enthalpies -740.723141 Eh
Sum of electronic and thermal Free Energies -740.773935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8590 3.6567 0.0028 4.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6034 -91.2893 -94.0472 14.2002 0.0100 -0.0096

Report data Creative Commons License
This HTML file Creative Commons License