GENERAL INFO

Title: 000011085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 3 O 1
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: -1724.44272535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4263 1.7761 -0.0277 2.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1787 -79.5359 -85.9246 0.2993 0.0202 -0.1602

JOB |

Energies

Energy Value Units
SCF Done: -1724.44270263 Eh
Zero-point correction 0.100725 Eh
Thermal correction to Energy 0.111963 Eh
Thermal correction to Enthalpy 0.112907 Eh
Thermal correction to Gibbs Free Energy 0.062297 Eh
Sum of electronic and zero-point Energies -1724.341978 Eh
Sum of electronic and thermal Energies -1724.330740 Eh
Sum of electronic and thermal Enthalpies -1724.329796 Eh
Sum of electronic and thermal Free Energies -1724.380406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3764 1.8151 -0.0008 2.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1595 -79.4061 -85.9283 -0.4839 0.0041 -0.0037

Report data Creative Commons License
This HTML file Creative Commons License