GENERAL INFO

Title: 000264112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C33H22Cl2O2
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: -2339.16798646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6155 -2.6042 -3.1839 4.4191

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7974 -220.2624 -223.2816 10.3910 3.4437 -4.9383

JOB |

Energies

Energy Value Units
SCF Done: -2339.16807447 Eh
Zero-point correction 0.443064 Eh
Thermal correction to Energy 0.474005 Eh
Thermal correction to Enthalpy 0.474949 Eh
Thermal correction to Gibbs Free Energy 0.378020 Eh
Sum of electronic and zero-point Energies -2338.725010 Eh
Sum of electronic and thermal Energies -2338.694070 Eh
Sum of electronic and thermal Enthalpies -2338.693126 Eh
Sum of electronic and thermal Free Energies -2338.790054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2264 1.9349 -3.2913 4.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3795 -212.0382 -223.9709 9.8316 -3.4840 3.6714

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