GENERAL INFO

Title: 000190225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 1 O 4
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: -990.655755133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1952 5.2784 -0.0002 5.4121

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0747 -73.9901 -68.2074 3.9831 0.0005 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -990.655757754 Eh
Zero-point correction 0.080912 Eh
Thermal correction to Energy 0.090752 Eh
Thermal correction to Enthalpy 0.091696 Eh
Thermal correction to Gibbs Free Energy 0.044121 Eh
Sum of electronic and zero-point Energies -990.574846 Eh
Sum of electronic and thermal Energies -990.565005 Eh
Sum of electronic and thermal Enthalpies -990.564061 Eh
Sum of electronic and thermal Free Energies -990.611636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8290 -5.3483 -0.0002 5.4121

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0174 -75.3095 -68.2076 1.5327 -0.0006 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License