GENERAL INFO

Title: 000115006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -2222.84893382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8029 2.6096 0.0002 2.7303

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5759 -98.9770 -110.3621 3.5086 0.0003 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -2222.84894623 Eh
Zero-point correction 0.106427 Eh
Thermal correction to Energy 0.118586 Eh
Thermal correction to Enthalpy 0.119530 Eh
Thermal correction to Gibbs Free Energy 0.066486 Eh
Sum of electronic and zero-point Energies -2222.742519 Eh
Sum of electronic and thermal Energies -2222.730360 Eh
Sum of electronic and thermal Enthalpies -2222.729416 Eh
Sum of electronic and thermal Free Energies -2222.782460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6570 -2.6500 0.0002 2.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8141 -97.1895 -110.3628 2.8294 -0.0003 -0.0010

Report data Creative Commons License
This HTML file Creative Commons License