GENERAL INFO

Title: 000092371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60063
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: -4212.75366777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0265 0.0011 -1.9355 2.8023

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4606 -174.9553 -172.2755 -0.0011 0.9143 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -4212.75366888 Eh
Zero-point correction 0.104283 Eh
Thermal correction to Energy 0.125023 Eh
Thermal correction to Enthalpy 0.125967 Eh
Thermal correction to Gibbs Free Energy 0.050127 Eh
Sum of electronic and zero-point Energies -4212.649386 Eh
Sum of electronic and thermal Energies -4212.628646 Eh
Sum of electronic and thermal Enthalpies -4212.627702 Eh
Sum of electronic and thermal Free Energies -4212.703542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0343 -0.0007 1.9272 2.8023

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8112 -174.9554 -172.0216 -0.0004 0.8970 0.0012

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