GENERAL INFO

Title: 000136752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 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: -512.253797017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2192 0.0006 -0.0003 5.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3769 -58.1036 -64.4607 -0.0044 0.0002 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -512.253797018 Eh
Zero-point correction 0.108719 Eh
Thermal correction to Energy 0.117895 Eh
Thermal correction to Enthalpy 0.118840 Eh
Thermal correction to Gibbs Free Energy 0.073799 Eh
Sum of electronic and zero-point Energies -512.145078 Eh
Sum of electronic and thermal Energies -512.135902 Eh
Sum of electronic and thermal Enthalpies -512.134957 Eh
Sum of electronic and thermal Free Energies -512.179998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2192 -0.0007 0.0003 5.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1260 -58.1036 -64.4607 0.0045 -0.0003 0.0007

Report data Creative Commons License
This HTML file Creative Commons License