GENERAL INFO

Title: 000009777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 F 7 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: -1001.39229048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5018 -1.3776 2.0729 2.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5173 -73.8324 -73.0071 -3.1220 6.1130 -5.3923

JOB |

Energies

Energy Value Units
SCF Done: -1001.39229759 Eh
Zero-point correction 0.057408 Eh
Thermal correction to Energy 0.070061 Eh
Thermal correction to Enthalpy 0.071005 Eh
Thermal correction to Gibbs Free Energy 0.017145 Eh
Sum of electronic and zero-point Energies -1001.334890 Eh
Sum of electronic and thermal Energies -1001.322237 Eh
Sum of electronic and thermal Enthalpies -1001.321293 Eh
Sum of electronic and thermal Free Energies -1001.375152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4252 -1.5368 -2.0143 2.9070

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0324 -72.8810 -73.3541 3.2577 6.3820 5.4382

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