GENERAL INFO

Title: 000132376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 Cl 4 O 6
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: -3060.16302410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1144 3.7907 2.5174 4.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6041 -193.5140 -200.6540 1.5688 -27.4581 -5.7670

JOB |

Energies

Energy Value Units
SCF Done: -3060.16297056 Eh
Zero-point correction 0.293829 Eh
Thermal correction to Energy 0.323919 Eh
Thermal correction to Enthalpy 0.324864 Eh
Thermal correction to Gibbs Free Energy 0.227699 Eh
Sum of electronic and zero-point Energies -3059.869142 Eh
Sum of electronic and thermal Energies -3059.839051 Eh
Sum of electronic and thermal Enthalpies -3059.838107 Eh
Sum of electronic and thermal Free Energies -3059.935271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1215 -0.2300 4.5432 4.6852

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6482 -192.5850 -201.1703 22.9791 14.8900 -5.3157

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