GENERAL INFO

Title: 000179387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 F 7 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: -966.698780287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9028 -0.0724 -0.1802 3.9076

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1536 -76.2695 -75.9866 -1.2781 -0.1859 0.2833

JOB |

Energies

Energy Value Units
SCF Done: -966.698778165 Eh
Zero-point correction 0.103797 Eh
Thermal correction to Energy 0.117482 Eh
Thermal correction to Enthalpy 0.118426 Eh
Thermal correction to Gibbs Free Energy 0.062717 Eh
Sum of electronic and zero-point Energies -966.594982 Eh
Sum of electronic and thermal Energies -966.581296 Eh
Sum of electronic and thermal Enthalpies -966.580352 Eh
Sum of electronic and thermal Free Energies -966.636061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8951 0.2623 0.1730 3.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1152 -76.4147 -75.9476 0.7297 0.2813 0.2491

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