GENERAL INFO

Title: 000086887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 3 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: -2030.54247356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6033 -0.0182 -0.2012 3.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8324 -116.1943 -124.9298 5.1630 2.4779 -2.3217

JOB |

Energies

Energy Value Units
SCF Done: -2030.54246147 Eh
Zero-point correction 0.196388 Eh
Thermal correction to Energy 0.214657 Eh
Thermal correction to Enthalpy 0.215601 Eh
Thermal correction to Gibbs Free Energy 0.148220 Eh
Sum of electronic and zero-point Energies -2030.346073 Eh
Sum of electronic and thermal Energies -2030.327805 Eh
Sum of electronic and thermal Enthalpies -2030.326861 Eh
Sum of electronic and thermal Free Energies -2030.394241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6044 -0.1589 0.0973 3.6092

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6558 -115.1299 -125.6989 -5.0957 2.8960 0.2547

Report data Creative Commons License
This HTML file Creative Commons License