GENERAL INFO

Title: 000009672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 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: -965.485428179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3672 -1.0719 0.7481 6.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1593 -79.4910 -72.1271 3.1058 -2.5597 -0.0432

JOB |

Energies

Energy Value Units
SCF Done: -965.485428032 Eh
Zero-point correction 0.081413 Eh
Thermal correction to Energy 0.093927 Eh
Thermal correction to Enthalpy 0.094872 Eh
Thermal correction to Gibbs Free Energy 0.041570 Eh
Sum of electronic and zero-point Energies -965.404015 Eh
Sum of electronic and thermal Energies -965.391501 Eh
Sum of electronic and thermal Enthalpies -965.390556 Eh
Sum of electronic and thermal Free Energies -965.443858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4169 -0.9256 0.4647 6.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5773 -79.5562 -72.4316 2.5461 -1.7808 0.6538

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