GENERAL INFO

Title: 000265825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20Cl2O4
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: -2069.69960548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0097 0.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2906 -176.6340 -182.0102 1.9342 -0.0160 -0.0363

JOB |

Energies

Energy Value Units
SCF Done: -2069.69961616 Eh
Zero-point correction 0.363427 Eh
Thermal correction to Energy 0.391471 Eh
Thermal correction to Enthalpy 0.392415 Eh
Thermal correction to Gibbs Free Energy 0.295111 Eh
Sum of electronic and zero-point Energies -2069.336189 Eh
Sum of electronic and thermal Energies -2069.308145 Eh
Sum of electronic and thermal Enthalpies -2069.307201 Eh
Sum of electronic and thermal Free Energies -2069.404505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0097 0.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3659 -176.5519 -182.0105 1.6669 -0.0178 -0.0439

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