GENERAL INFO

Title: 000240067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H28Cl2O2
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: -2000.26306104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6268 0.0093 0.0035 0.6268

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8592 -179.3592 -182.2522 0.0150 0.0810 7.2452

JOB |

Energies

Energy Value Units
SCF Done: -2000.26281027 Eh
Zero-point correction 0.452849 Eh
Thermal correction to Energy 0.483020 Eh
Thermal correction to Enthalpy 0.483964 Eh
Thermal correction to Gibbs Free Energy 0.387168 Eh
Sum of electronic and zero-point Energies -1999.809962 Eh
Sum of electronic and thermal Energies -1999.779791 Eh
Sum of electronic and thermal Enthalpies -1999.778847 Eh
Sum of electronic and thermal Free Energies -1999.875642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0057 -0.6278 0.0037 0.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4136 -163.9393 -175.2165 0.0196 4.8239 -0.0097

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