GENERAL INFO

Title: 000108036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 2 Cl 6
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: -3141.56667321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0004 0.0008 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9006 -131.4318 -133.5465 -6.8312 0.0009 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -3141.56657670 Eh
Zero-point correction 0.086148 Eh
Thermal correction to Energy 0.099284 Eh
Thermal correction to Enthalpy 0.100228 Eh
Thermal correction to Gibbs Free Energy 0.045079 Eh
Sum of electronic and zero-point Energies -3141.480429 Eh
Sum of electronic and thermal Energies -3141.467293 Eh
Sum of electronic and thermal Enthalpies -3141.466349 Eh
Sum of electronic and thermal Free Energies -3141.521498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0004 0.0008 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5228 -128.8163 -133.5464 -5.5414 0.0008 -0.0007

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