GENERAL INFO

Title: 000230470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6ClNO3
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: -1048.03234439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9000 3.0670 0.0984 5.7815

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0023 -73.7183 -85.8125 -8.1505 -0.2306 0.4283

JOB |

Energies

Energy Value Units
SCF Done: -1048.03235365 Eh
Zero-point correction 0.127257 Eh
Thermal correction to Energy 0.139023 Eh
Thermal correction to Enthalpy 0.139967 Eh
Thermal correction to Gibbs Free Energy 0.086876 Eh
Sum of electronic and zero-point Energies -1047.905096 Eh
Sum of electronic and thermal Energies -1047.893330 Eh
Sum of electronic and thermal Enthalpies -1047.892386 Eh
Sum of electronic and thermal Free Energies -1047.945477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9506 -2.9863 0.0040 5.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7422 -73.7061 -85.8276 8.8627 -0.0093 -0.0078

Report data Creative Commons License
This HTML file Creative Commons License