GENERAL INFO

Title: 000272695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13F3O
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: -648.585570311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0236 -0.0797 0.2467 3.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2326 -69.4552 -63.9851 1.6879 0.2412 3.6216

JOB |

Energies

Energy Value Units
SCF Done: -648.585570320 Eh
Zero-point correction 0.192915 Eh
Thermal correction to Energy 0.206105 Eh
Thermal correction to Enthalpy 0.207049 Eh
Thermal correction to Gibbs Free Energy 0.153300 Eh
Sum of electronic and zero-point Energies -648.392655 Eh
Sum of electronic and thermal Energies -648.379465 Eh
Sum of electronic and thermal Enthalpies -648.378521 Eh
Sum of electronic and thermal Free Energies -648.432271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0210 -0.0874 -0.2760 3.0348

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3266 -69.1417 -64.2956 -1.6645 0.2811 -3.8197

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