GENERAL INFO

Title: 000108070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84591
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: -2222.84913138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0001 0.0001 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0672 -98.4301 -110.3303 -0.0008 -0.0001 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -2222.84913137 Eh
Zero-point correction 0.106284 Eh
Thermal correction to Energy 0.118458 Eh
Thermal correction to Enthalpy 0.119402 Eh
Thermal correction to Gibbs Free Energy 0.066216 Eh
Sum of electronic and zero-point Energies -2222.742847 Eh
Sum of electronic and thermal Energies -2222.730673 Eh
Sum of electronic and thermal Enthalpies -2222.729729 Eh
Sum of electronic and thermal Free Energies -2222.782915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0001 -0.0001 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0672 -98.4302 -110.3303 0.0009 0.0001 -0.0028

Report data Creative Commons License
This HTML file Creative Commons License