GENERAL INFO

Title: 000109897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 1 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: -895.590204769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4812 0.0000 0.0179 3.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8123 -57.7130 -64.8588 0.0001 -0.0520 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -895.590204767 Eh
Zero-point correction 0.090375 Eh
Thermal correction to Energy 0.098614 Eh
Thermal correction to Enthalpy 0.099558 Eh
Thermal correction to Gibbs Free Energy 0.056204 Eh
Sum of electronic and zero-point Energies -895.499829 Eh
Sum of electronic and thermal Energies -895.491591 Eh
Sum of electronic and thermal Enthalpies -895.490647 Eh
Sum of electronic and thermal Free Energies -895.534001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4812 0.0000 0.0179 3.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5840 -57.7130 -64.8588 0.0000 0.0565 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License