GENERAL INFO

Title: 000221276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl4O
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: -2223.05387358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9348 -0.7312 -1.2674 4.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9990 -102.5191 -100.6031 3.7530 -3.1363 -0.6144

JOB |

Energies

Energy Value Units
SCF Done: -2223.05385355 Eh
Zero-point correction 0.119458 Eh
Thermal correction to Energy 0.132761 Eh
Thermal correction to Enthalpy 0.133705 Eh
Thermal correction to Gibbs Free Energy 0.078261 Eh
Sum of electronic and zero-point Energies -2222.934396 Eh
Sum of electronic and thermal Energies -2222.921093 Eh
Sum of electronic and thermal Enthalpies -2222.920148 Eh
Sum of electronic and thermal Free Energies -2222.975593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8469 -1.0879 1.2811 4.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7289 -100.3137 -100.5968 -5.5711 -1.0845 1.0806

Report data Creative Commons License
This HTML file Creative Commons License