GENERAL INFO

Title: 000187495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 Cl 2 N 2 O 7
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: -2328.43066246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4415 -2.0766 3.4456 4.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4292 -200.6703 -197.0539 2.5236 12.4972 -3.4388

JOB |

Energies

Energy Value Units
SCF Done: -2328.43066800 Eh
Zero-point correction 0.376121 Eh
Thermal correction to Energy 0.406040 Eh
Thermal correction to Enthalpy 0.406984 Eh
Thermal correction to Gibbs Free Energy 0.311987 Eh
Sum of electronic and zero-point Energies -2328.054547 Eh
Sum of electronic and thermal Energies -2328.024628 Eh
Sum of electronic and thermal Enthalpies -2328.023684 Eh
Sum of electronic and thermal Free Energies -2328.118681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4856 -2.0204 -3.4603 4.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5754 -201.4642 -196.8964 -2.1686 12.6206 2.9262

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