GENERAL INFO

Title: 000067727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 F 7
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: -890.337055793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8082 -2.6785 -1.0668 3.4032

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5187 -66.8194 -66.6229 6.4356 2.3043 0.4975

JOB |

Energies

Energy Value Units
SCF Done: -890.337057085 Eh
Zero-point correction 0.076827 Eh
Thermal correction to Energy 0.088859 Eh
Thermal correction to Enthalpy 0.089803 Eh
Thermal correction to Gibbs Free Energy 0.037256 Eh
Sum of electronic and zero-point Energies -890.260230 Eh
Sum of electronic and thermal Energies -890.248198 Eh
Sum of electronic and thermal Enthalpies -890.247254 Eh
Sum of electronic and thermal Free Energies -890.299801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8249 2.6332 -1.1479 3.4032

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2229 -66.9175 -66.5602 6.5159 -2.5861 -0.5174

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