GENERAL INFO

Title: 000224165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Cl6O4
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: -3521.81187530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8963 1.9511 -0.6741 4.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1196 -156.6727 -173.3061 0.0134 -1.9052 -4.3739

JOB |

Energies

Energy Value Units
SCF Done: -3521.81178748 Eh
Zero-point correction 0.178197 Eh
Thermal correction to Energy 0.201438 Eh
Thermal correction to Enthalpy 0.202382 Eh
Thermal correction to Gibbs Free Energy 0.122793 Eh
Sum of electronic and zero-point Energies -3521.633591 Eh
Sum of electronic and thermal Energies -3521.610349 Eh
Sum of electronic and thermal Enthalpies -3521.609405 Eh
Sum of electronic and thermal Free Energies -3521.688995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9238 1.9485 0.5029 4.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1354 -154.8104 -174.2431 1.5391 -2.4122 2.4001

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