GENERAL INFO

Title: 000058141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 F 12 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: -2114.91594559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.0326 -0.0016 0.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5013 -190.5408 -183.3483 0.0136 -5.0778 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -2114.91595239 Eh
Zero-point correction 0.292127 Eh
Thermal correction to Energy 0.324725 Eh
Thermal correction to Enthalpy 0.325669 Eh
Thermal correction to Gibbs Free Energy 0.223873 Eh
Sum of electronic and zero-point Energies -2114.623826 Eh
Sum of electronic and thermal Energies -2114.591227 Eh
Sum of electronic and thermal Enthalpies -2114.590283 Eh
Sum of electronic and thermal Free Energies -2114.692080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0326 0.0016 0.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2961 -190.5389 -182.5530 -0.0048 5.3860 0.0086

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