GENERAL INFO

Title: 000061681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 1 F 2 O 2 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: -691.571393789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4714 -0.7928 -2.4761 2.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5721 -36.2017 -31.1483 1.4143 5.2058 2.0139

JOB |

Energies

Energy Value Units
SCF Done: -691.571399551 Eh
Zero-point correction 0.021594 Eh
Thermal correction to Energy 0.027697 Eh
Thermal correction to Enthalpy 0.028641 Eh
Thermal correction to Gibbs Free Energy -0.008553 Eh
Sum of electronic and zero-point Energies -691.549806 Eh
Sum of electronic and thermal Energies -691.543702 Eh
Sum of electronic and thermal Enthalpies -691.542758 Eh
Sum of electronic and thermal Free Energies -691.579952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9288 2.7371 -0.7552 2.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9004 -30.6432 -36.3766 5.0106 -1.0437 -1.8258

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