GENERAL INFO

Title: 000013871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 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: -2108.66817429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7581 -2.5468 0.0003 3.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2255 -87.6212 -92.1237 4.3279 -0.0006 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -2108.66819545 Eh
Zero-point correction 0.087676 Eh
Thermal correction to Energy 0.098803 Eh
Thermal correction to Enthalpy 0.099747 Eh
Thermal correction to Gibbs Free Energy 0.049421 Eh
Sum of electronic and zero-point Energies -2108.580519 Eh
Sum of electronic and thermal Energies -2108.569392 Eh
Sum of electronic and thermal Enthalpies -2108.568448 Eh
Sum of electronic and thermal Free Energies -2108.618775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1462 2.8751 0.0003 3.0951

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6302 -84.1285 -92.1241 3.5716 0.0004 0.0011

Report data Creative Commons License
This HTML file Creative Commons License