GENERAL INFO

Title: 000242184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClO3
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: -1033.25902575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4947 0.1375 1.2854 6.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8142 -74.9534 -83.6844 11.0160 -4.5436 1.7339

JOB |

Energies

Energy Value Units
SCF Done: -1033.25901446 Eh
Zero-point correction 0.160836 Eh
Thermal correction to Energy 0.173966 Eh
Thermal correction to Enthalpy 0.174911 Eh
Thermal correction to Gibbs Free Energy 0.119738 Eh
Sum of electronic and zero-point Energies -1033.098179 Eh
Sum of electronic and thermal Energies -1033.085048 Eh
Sum of electronic and thermal Enthalpies -1033.084104 Eh
Sum of electronic and thermal Free Energies -1033.139277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5621 -0.0952 0.8847 6.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2847 -75.2666 -84.1098 12.1370 4.6185 -2.7395

Report data Creative Commons License
This HTML file Creative Commons License