GENERAL INFO

Title: 000062665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: F 3 P 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: -640.486707239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0068 0.0011 2.6259 2.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2798 -30.2952 -25.8969 0.0071 -0.0015 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -640.486715621 Eh
Zero-point correction 0.006836 Eh
Thermal correction to Energy 0.011327 Eh
Thermal correction to Enthalpy 0.012271 Eh
Thermal correction to Gibbs Free Energy -0.020948 Eh
Sum of electronic and zero-point Energies -640.479880 Eh
Sum of electronic and thermal Energies -640.475389 Eh
Sum of electronic and thermal Enthalpies -640.474444 Eh
Sum of electronic and thermal Free Energies -640.507664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 -0.0088 2.6260 2.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2979 -30.2771 -26.3857 -0.0001 -0.0002 -0.0006

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