GENERAL INFO

Title: 000119132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 Cl 8 O 2
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: -4286.62999728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.3514 0.0000 1.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8147 -183.4778 -178.4661 -0.0001 0.5400 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -4286.62999789 Eh
Zero-point correction 0.085057 Eh
Thermal correction to Energy 0.105847 Eh
Thermal correction to Enthalpy 0.106791 Eh
Thermal correction to Gibbs Free Energy 0.033433 Eh
Sum of electronic and zero-point Energies -4286.544941 Eh
Sum of electronic and thermal Energies -4286.524151 Eh
Sum of electronic and thermal Enthalpies -4286.523207 Eh
Sum of electronic and thermal Free Energies -4286.596565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.3514 0.0000 1.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8174 -183.9210 -178.4634 0.0000 -0.5467 -0.0001

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