GENERAL INFO

Title: 000065241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: F 1 O 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -666.317760572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0003 0.9158 0.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0297 -53.0368 -47.5116 0.0036 -0.0086 -0.0086

JOB |

Energies

Energy Value Units
SCF Done: -666.317760128 Eh
Zero-point correction 0.011111 Eh
Thermal correction to Energy 0.016265 Eh
Thermal correction to Enthalpy 0.017209 Eh
Thermal correction to Gibbs Free Energy -0.017607 Eh
Sum of electronic and zero-point Energies -666.306649 Eh
Sum of electronic and thermal Energies -666.301495 Eh
Sum of electronic and thermal Enthalpies -666.300551 Eh
Sum of electronic and thermal Free Energies -666.335367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0019 -0.0021 0.0081 1.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5293 -53.0381 -53.0278 -0.0166 0.0532 -0.0004

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