GENERAL INFO

Title: 000033627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 Cl 3 F 1 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: -2710.30532670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5448 -0.7225 0.8606 3.7186

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.0600 -220.1312 -206.2801 -28.6959 29.6618 2.9052

JOB |

Energies

Energy Value Units
SCF Done: -2710.30522410 Eh
Zero-point correction 0.471707 Eh
Thermal correction to Energy 0.502910 Eh
Thermal correction to Enthalpy 0.503854 Eh
Thermal correction to Gibbs Free Energy 0.410213 Eh
Sum of electronic and zero-point Energies -2709.833518 Eh
Sum of electronic and thermal Energies -2709.802314 Eh
Sum of electronic and thermal Enthalpies -2709.801370 Eh
Sum of electronic and thermal Free Energies -2709.895011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5816 0.5630 0.8265 3.7186

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.8218 -216.1704 -206.8057 -29.6689 -26.6669 0.3298

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