GENERAL INFO

Title: 000261670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20Cl2O4
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: -1993.62027567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0022 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1763 -171.7361 -168.0843 -4.6736 0.0001 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1993.62030024 Eh
Zero-point correction 0.353409 Eh
Thermal correction to Energy 0.378826 Eh
Thermal correction to Enthalpy 0.379770 Eh
Thermal correction to Gibbs Free Energy 0.290138 Eh
Sum of electronic and zero-point Energies -1993.266891 Eh
Sum of electronic and thermal Energies -1993.241474 Eh
Sum of electronic and thermal Enthalpies -1993.240530 Eh
Sum of electronic and thermal Free Energies -1993.330162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0022 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8204 -172.0886 -168.0842 -5.7262 0.0002 -0.0006

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