GENERAL INFO

Title: 000222065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H2Cl6
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: -2875.19047219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5293 0.3788 -1.4753 1.6125

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3300 -93.5241 -91.9952 -1.1441 0.8688 0.4088

JOB |

Energies

Energy Value Units
SCF Done: -2875.19045669 Eh
Zero-point correction 0.046077 Eh
Thermal correction to Energy 0.056914 Eh
Thermal correction to Enthalpy 0.057858 Eh
Thermal correction to Gibbs Free Energy 0.007046 Eh
Sum of electronic and zero-point Energies -2875.144380 Eh
Sum of electronic and thermal Energies -2875.133543 Eh
Sum of electronic and thermal Enthalpies -2875.132599 Eh
Sum of electronic and thermal Free Energies -2875.183410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5253 -0.5508 -1.4216 1.6125

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3532 -93.5680 -91.8505 -1.1754 -0.7720 -0.1900

Report data Creative Commons License
This HTML file Creative Commons License