GENERAL INFO

Title: 000038200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 Cl 8 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: -4211.57145264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0559 0.0000 0.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5105 -176.2319 -172.7987 0.0000 -0.0068 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -4211.57145261 Eh
Zero-point correction 0.083885 Eh
Thermal correction to Energy 0.103316 Eh
Thermal correction to Enthalpy 0.104261 Eh
Thermal correction to Gibbs Free Energy 0.032482 Eh
Sum of electronic and zero-point Energies -4211.487568 Eh
Sum of electronic and thermal Energies -4211.468136 Eh
Sum of electronic and thermal Enthalpies -4211.467192 Eh
Sum of electronic and thermal Free Energies -4211.538970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0559 0.0000 0.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5105 -176.2224 -172.7987 0.0000 -0.0012 0.0000

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