GENERAL INFO

Title: 000030606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 Cl 2 F 2 O 4
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: -2350.07373290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3575 -1.6422 -1.7820 3.3809

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.5422 -211.7872 -200.6157 -37.1534 19.2689 -2.8367

JOB |

Energies

Energy Value Units
SCF Done: -2350.07364332 Eh
Zero-point correction 0.472923 Eh
Thermal correction to Energy 0.503924 Eh
Thermal correction to Enthalpy 0.504868 Eh
Thermal correction to Gibbs Free Energy 0.412660 Eh
Sum of electronic and zero-point Energies -2349.600720 Eh
Sum of electronic and thermal Energies -2349.569720 Eh
Sum of electronic and thermal Enthalpies -2349.568775 Eh
Sum of electronic and thermal Free Energies -2349.660983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3814 1.7156 -1.6774 3.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.7643 -211.3289 -200.5074 -35.3805 -21.2579 2.7349

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