GENERAL INFO

Title: 000085910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 F 3 O 2
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: -836.697615005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8838 -3.7555 3.0174 6.8600

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6693 -85.4319 -91.9744 -0.3325 0.4792 -2.0628

JOB |

Energies

Energy Value Units
SCF Done: -836.697605903 Eh
Zero-point correction 0.192942 Eh
Thermal correction to Energy 0.207682 Eh
Thermal correction to Enthalpy 0.208627 Eh
Thermal correction to Gibbs Free Energy 0.148792 Eh
Sum of electronic and zero-point Energies -836.504664 Eh
Sum of electronic and thermal Energies -836.489923 Eh
Sum of electronic and thermal Enthalpies -836.488979 Eh
Sum of electronic and thermal Free Energies -836.548814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1821 4.4424 0.6820 6.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4334 -84.0120 -92.3060 -0.9555 0.5569 -1.1046

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