GENERAL INFO

Title: 000000299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 Cl 10 O 1
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: -5055.35426766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2376 -0.0004 -0.0013 1.2376

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2382 -186.6399 -183.8602 0.0037 0.0104 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -5055.35426766 Eh
Zero-point correction 0.073779 Eh
Thermal correction to Energy 0.094337 Eh
Thermal correction to Enthalpy 0.095281 Eh
Thermal correction to Gibbs Free Energy 0.024539 Eh
Sum of electronic and zero-point Energies -5055.280489 Eh
Sum of electronic and thermal Energies -5055.259931 Eh
Sum of electronic and thermal Enthalpies -5055.258987 Eh
Sum of electronic and thermal Free Energies -5055.329728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.2376 0.0006 1.2376

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6399 -199.7235 -183.8602 -0.0003 0.0000 -0.0020

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