GENERAL INFO

Title: 000252935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158726
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: -1692.16161292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8165 1.1481 -0.1473 1.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9873 -90.3698 -84.9766 0.9765 -13.3579 -1.3919

JOB |

Energies

Energy Value Units
SCF Done: -1692.16169667 Eh
Zero-point correction 0.196061 Eh
Thermal correction to Energy 0.207839 Eh
Thermal correction to Enthalpy 0.208783 Eh
Thermal correction to Gibbs Free Energy 0.156649 Eh
Sum of electronic and zero-point Energies -1691.965636 Eh
Sum of electronic and thermal Energies -1691.953858 Eh
Sum of electronic and thermal Enthalpies -1691.952914 Eh
Sum of electronic and thermal Free Energies -1692.005048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8214 -1.1440 -0.1530 1.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0684 -90.5302 -82.4240 -0.1791 11.6372 0.7830

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