GENERAL INFO

Title: 000065226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 Cl 2 O 5
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2063.08588135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8896 -6.7127 0.9585 9.6668

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5132 -134.0069 -142.8682 -20.8862 -2.5967 -1.2199

JOB |

Energies

Energy Value Units
SCF Done: -2063.08591187 Eh
Zero-point correction 0.257597 Eh
Thermal correction to Energy 0.280185 Eh
Thermal correction to Enthalpy 0.281129 Eh
Thermal correction to Gibbs Free Energy 0.204841 Eh
Sum of electronic and zero-point Energies -2062.828315 Eh
Sum of electronic and thermal Energies -2062.805727 Eh
Sum of electronic and thermal Enthalpies -2062.804783 Eh
Sum of electronic and thermal Free Energies -2062.881070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2695 6.1780 -0.9009 9.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1599 -131.6784 -142.8839 20.5304 3.0770 -0.9148

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