GENERAL INFO

Title: 000092408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 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: -4212.75746458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7619 0.0031 -0.0010 0.7619

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7147 -179.4401 -174.7811 4.9629 -0.1460 0.1382

JOB |

Energies

Energy Value Units
SCF Done: -4212.75747940 Eh
Zero-point correction 0.104218 Eh
Thermal correction to Energy 0.124994 Eh
Thermal correction to Enthalpy 0.125938 Eh
Thermal correction to Gibbs Free Energy 0.049919 Eh
Sum of electronic and zero-point Energies -4212.653261 Eh
Sum of electronic and thermal Energies -4212.632486 Eh
Sum of electronic and thermal Enthalpies -4212.631541 Eh
Sum of electronic and thermal Free Energies -4212.707560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7618 -0.0012 -0.0289 0.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3623 -174.7765 -179.0184 -0.0614 -5.1189 -0.0498

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