GENERAL INFO

Title: 000293414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14F6O2
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: -1137.74725939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6629 1.2126 1.6014 2.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8407 -105.1800 -110.4097 0.0933 -10.3302 2.7539

JOB |

Energies

Energy Value Units
SCF Done: -1137.74725174 Eh
Zero-point correction 0.231929 Eh
Thermal correction to Energy 0.252310 Eh
Thermal correction to Enthalpy 0.253254 Eh
Thermal correction to Gibbs Free Energy 0.181819 Eh
Sum of electronic and zero-point Energies -1137.515323 Eh
Sum of electronic and thermal Energies -1137.494942 Eh
Sum of electronic and thermal Enthalpies -1137.493997 Eh
Sum of electronic and thermal Free Energies -1137.565433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6361 1.2209 -1.6059 2.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0657 -105.1121 -110.3975 -0.1409 -10.2363 -2.8605

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