GENERAL INFO

Title: 000076201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -664.872396610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9012 -0.0192 0.0175 5.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5650 -88.5304 -79.2604 0.0988 -5.9161 0.0316

JOB |

Energies

Energy Value Units
SCF Done: -664.872395613 Eh
Zero-point correction 0.148672 Eh
Thermal correction to Energy 0.159549 Eh
Thermal correction to Enthalpy 0.160493 Eh
Thermal correction to Gibbs Free Energy 0.111148 Eh
Sum of electronic and zero-point Energies -664.723723 Eh
Sum of electronic and thermal Energies -664.712846 Eh
Sum of electronic and thermal Enthalpies -664.711902 Eh
Sum of electronic and thermal Free Energies -664.761248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9010 0.0182 -0.0471 5.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4148 -88.5304 -79.3197 -0.1118 5.9241 0.0149

Report data Creative Commons License
This HTML file Creative Commons License