GENERAL INFO

Title: 000291007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18Cl2O4
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: -1992.40667818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0004 0.0001 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3266 -143.5231 -176.6947 0.0003 -7.7108 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1992.40668783 Eh
Zero-point correction 0.326008 Eh
Thermal correction to Energy 0.351231 Eh
Thermal correction to Enthalpy 0.352175 Eh
Thermal correction to Gibbs Free Energy 0.267984 Eh
Sum of electronic and zero-point Energies -1992.080680 Eh
Sum of electronic and thermal Energies -1992.055457 Eh
Sum of electronic and thermal Enthalpies -1992.054513 Eh
Sum of electronic and thermal Free Energies -1992.138704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0004 0.0001 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5296 -143.5228 -176.4887 0.0013 7.8459 -0.0015

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