GENERAL INFO

Title: 000009641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5891
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: -1065.84647359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4375 -0.5667 0.6280 2.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4887 -82.8040 -80.0686 -4.9125 -2.2625 2.4723

JOB |

Energies

Energy Value Units
SCF Done: -1065.84644141 Eh
Zero-point correction 0.096198 Eh
Thermal correction to Energy 0.109811 Eh
Thermal correction to Enthalpy 0.110755 Eh
Thermal correction to Gibbs Free Energy 0.055662 Eh
Sum of electronic and zero-point Energies -1065.750244 Eh
Sum of electronic and thermal Energies -1065.736630 Eh
Sum of electronic and thermal Enthalpies -1065.735686 Eh
Sum of electronic and thermal Free Energies -1065.790779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4833 -0.5920 0.3739 2.5802

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2984 -83.3621 -79.6353 -4.7680 -3.0776 1.6808

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