GENERAL INFO

Title: 000045459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 F 8 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: -1065.87556524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8369 -0.3336 -1.2966 4.0637

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9307 -85.4503 -77.6903 0.6610 -1.6808 -0.3369

JOB |

Energies

Energy Value Units
SCF Done: -1065.87556465 Eh
Zero-point correction 0.096379 Eh
Thermal correction to Energy 0.110665 Eh
Thermal correction to Enthalpy 0.111609 Eh
Thermal correction to Gibbs Free Energy 0.054753 Eh
Sum of electronic and zero-point Energies -1065.779186 Eh
Sum of electronic and thermal Energies -1065.764900 Eh
Sum of electronic and thermal Enthalpies -1065.763956 Eh
Sum of electronic and thermal Free Energies -1065.820812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8335 0.3591 -1.2998 4.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0189 -85.4401 -77.7133 0.7551 1.7176 0.2136

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