GENERAL INFO

Title: 000093800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 Br 1 F 2 O 7
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: -1630.29237623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3944 -1.9802 -3.3138 5.8492

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.4104 -209.0701 -190.6964 -23.5601 7.0078 -1.9372

JOB |

Energies

Energy Value Units
SCF Done: -1630.29235462 Eh
Zero-point correction 0.464632 Eh
Thermal correction to Energy 0.497647 Eh
Thermal correction to Enthalpy 0.498591 Eh
Thermal correction to Gibbs Free Energy 0.399306 Eh
Sum of electronic and zero-point Energies -1629.827722 Eh
Sum of electronic and thermal Energies -1629.794708 Eh
Sum of electronic and thermal Enthalpies -1629.793763 Eh
Sum of electronic and thermal Free Energies -1629.893049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2205 -1.1083 3.8945 5.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.9794 -201.9095 -191.6529 12.1806 -1.6496 4.3608

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