GENERAL INFO

Title: 000125234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 Cl 2 N 2 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: -2253.29050415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3234 -1.9000 2.1807 3.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2627 -164.5551 -188.2766 -20.2877 17.5798 5.1061

JOB |

Energies

Energy Value Units
SCF Done: -2253.29047314 Eh
Zero-point correction 0.367829 Eh
Thermal correction to Energy 0.399821 Eh
Thermal correction to Enthalpy 0.400765 Eh
Thermal correction to Gibbs Free Energy 0.299462 Eh
Sum of electronic and zero-point Energies -2252.922644 Eh
Sum of electronic and thermal Energies -2252.890652 Eh
Sum of electronic and thermal Enthalpies -2252.889708 Eh
Sum of electronic and thermal Free Energies -2252.991011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5450 -2.0914 -1.7066 3.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5800 -167.1909 -183.6378 23.4749 16.3585 -4.4148

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