GENERAL INFO

Title: 000141239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 F 2 N 1 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: -596.601841707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0024 -0.0004 1.2918 3.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.5229 -32.0417 -30.0186 -0.0006 -2.0007 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -596.601841371 Eh
Zero-point correction 0.030187 Eh
Thermal correction to Energy 0.034931 Eh
Thermal correction to Enthalpy 0.035875 Eh
Thermal correction to Gibbs Free Energy 0.002270 Eh
Sum of electronic and zero-point Energies -596.571655 Eh
Sum of electronic and thermal Energies -596.566910 Eh
Sum of electronic and thermal Enthalpies -596.565966 Eh
Sum of electronic and thermal Free Energies -596.599572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.1217 0.9687 3.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0416 -26.2303 -29.8500 0.0001 -0.0003 -2.9476

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