GENERAL INFO

Title: 000252934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13Cl3
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: -1692.15938250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5226 -1.5373 -4.5271 5.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4382 -94.7248 -85.2608 4.0395 -2.9131 -3.4203

JOB |

Energies

Energy Value Units
SCF Done: -1692.15931164 Eh
Zero-point correction 0.195849 Eh
Thermal correction to Energy 0.207687 Eh
Thermal correction to Enthalpy 0.208631 Eh
Thermal correction to Gibbs Free Energy 0.156251 Eh
Sum of electronic and zero-point Energies -1691.963463 Eh
Sum of electronic and thermal Energies -1691.951625 Eh
Sum of electronic and thermal Enthalpies -1691.950681 Eh
Sum of electronic and thermal Free Energies -1692.003061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3567 -2.0514 4.3737 5.0178

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5632 -93.6140 -83.1827 -4.8192 -1.7186 1.5514

Report data Creative Commons License
This HTML file Creative Commons License