GENERAL INFO

Title: 000191427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 20 F 3 O 1 P 1
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: -1754.98279029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4154 -0.8263 -5.8817 11.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9436 -160.5635 -205.7151 -1.8878 -8.8947 -1.4967

JOB |

Energies

Energy Value Units
SCF Done: -1754.98275918 Eh
Zero-point correction 0.386745 Eh
Thermal correction to Energy 0.414272 Eh
Thermal correction to Enthalpy 0.415216 Eh
Thermal correction to Gibbs Free Energy 0.326092 Eh
Sum of electronic and zero-point Energies -1754.596014 Eh
Sum of electronic and thermal Energies -1754.568487 Eh
Sum of electronic and thermal Enthalpies -1754.567543 Eh
Sum of electronic and thermal Free Energies -1754.656667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4638 2.3466 -6.8406 11.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4107 -163.4433 -207.5469 -9.6020 7.7007 -0.5811

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