GENERAL INFO

Title: 000222841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H24Cl4O3
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: -3031.08407176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1105 -1.9153 -0.4858 2.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1002 -214.9330 -219.5193 -11.0869 7.4666 -5.1967

JOB |

Energies

Energy Value Units
SCF Done: -3031.08401463 Eh
Zero-point correction 0.424022 Eh
Thermal correction to Energy 0.456023 Eh
Thermal correction to Enthalpy 0.456967 Eh
Thermal correction to Gibbs Free Energy 0.355200 Eh
Sum of electronic and zero-point Energies -3030.659993 Eh
Sum of electronic and thermal Energies -3030.627992 Eh
Sum of electronic and thermal Enthalpies -3030.627048 Eh
Sum of electronic and thermal Free Energies -3030.728815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1166 2.6672 0.0141 2.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2054 -219.3582 -221.5877 -1.2305 -4.5108 0.9394

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