GENERAL INFO

Title: 000015273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -2191.96650704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9470 3.0851 0.3359 3.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6438 -110.0006 -107.5808 -10.7187 -7.1352 -0.1677

JOB |

Energies

Energy Value Units
SCF Done: -2191.96649122 Eh
Zero-point correction 0.232950 Eh
Thermal correction to Energy 0.249872 Eh
Thermal correction to Enthalpy 0.250816 Eh
Thermal correction to Gibbs Free Energy 0.183523 Eh
Sum of electronic and zero-point Energies -2191.733541 Eh
Sum of electronic and thermal Energies -2191.716620 Eh
Sum of electronic and thermal Enthalpies -2191.715676 Eh
Sum of electronic and thermal Free Energies -2191.782968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8614 -3.1436 -0.2702 3.6634

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6963 -108.3605 -107.4788 -12.9490 4.2758 -0.4866

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