GENERAL INFO

Title: 000207244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12Cl3NO4
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: -2236.98638167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2856 0.7114 1.0314 6.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7150 -136.9450 -134.8263 12.0806 5.8553 8.3949

JOB |

Energies

Energy Value Units
SCF Done: -2236.98638991 Eh
Zero-point correction 0.228688 Eh
Thermal correction to Energy 0.251034 Eh
Thermal correction to Enthalpy 0.251978 Eh
Thermal correction to Gibbs Free Energy 0.171557 Eh
Sum of electronic and zero-point Energies -2236.757702 Eh
Sum of electronic and thermal Energies -2236.735356 Eh
Sum of electronic and thermal Enthalpies -2236.734412 Eh
Sum of electronic and thermal Free Energies -2236.814833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3744 0.0215 -0.6675 6.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5096 -126.3418 -141.3287 -8.1179 -1.2117 -6.7016

Report data Creative Commons License
This HTML file Creative Commons License