GENERAL INFO

Title: 000094129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 4 O 4
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: -2757.69421380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -2.8063 -0.0078 2.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6231 -153.6598 -171.1597 -0.0007 0.0046 0.0234

JOB |

Energies

Energy Value Units
SCF Done: -2757.69421380 Eh
Zero-point correction 0.262448 Eh
Thermal correction to Energy 0.286793 Eh
Thermal correction to Enthalpy 0.287737 Eh
Thermal correction to Gibbs Free Energy 0.202369 Eh
Sum of electronic and zero-point Energies -2757.431766 Eh
Sum of electronic and thermal Energies -2757.407421 Eh
Sum of electronic and thermal Enthalpies -2757.406476 Eh
Sum of electronic and thermal Free Energies -2757.491845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0025 2.8063 2.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6231 -171.1598 -152.8454 0.0043 0.0006 -0.0093

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