GENERAL INFO

Title: 000067930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 F 2 O 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: -891.871455391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6293 2.3779 -0.4091 2.9114

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4098 -110.8366 -102.4814 -3.1790 2.2674 -2.9060

JOB |

Energies

Energy Value Units
SCF Done: -891.871446029 Eh
Zero-point correction 0.253698 Eh
Thermal correction to Energy 0.270434 Eh
Thermal correction to Enthalpy 0.271378 Eh
Thermal correction to Gibbs Free Energy 0.208110 Eh
Sum of electronic and zero-point Energies -891.617748 Eh
Sum of electronic and thermal Energies -891.601012 Eh
Sum of electronic and thermal Enthalpies -891.600068 Eh
Sum of electronic and thermal Free Energies -891.663336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5330 2.4398 -0.4180 2.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5953 -110.8031 -102.4779 -2.3937 2.7375 -2.8248

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