GENERAL INFO

Title: 000227075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H2Cl8O
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: -4136.61259651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1542 -1.5779 0.8292 1.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8396 -160.4682 -171.4988 4.5049 0.5502 -0.6030

JOB |

Energies

Energy Value Units
SCF Done: -4136.61260179 Eh
Zero-point correction 0.092499 Eh
Thermal correction to Energy 0.111506 Eh
Thermal correction to Enthalpy 0.112450 Eh
Thermal correction to Gibbs Free Energy 0.043941 Eh
Sum of electronic and zero-point Energies -4136.520103 Eh
Sum of electronic and thermal Energies -4136.501096 Eh
Sum of electronic and thermal Enthalpies -4136.500152 Eh
Sum of electronic and thermal Free Energies -4136.568660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0536 -1.5603 0.8724 1.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6330 -159.4175 -171.7141 4.3692 -0.2881 -1.0831

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