GENERAL INFO

Title: 000141873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: F 5 N 1 P 2
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: -1235.82904238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4565 1.3060 -1.7621 2.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1075 -59.9101 -59.0748 -3.0538 4.3742 -1.9130

JOB |

Energies

Energy Value Units
SCF Done: -1235.82901977 Eh
Zero-point correction 0.017865 Eh
Thermal correction to Energy 0.027672 Eh
Thermal correction to Enthalpy 0.028617 Eh
Thermal correction to Gibbs Free Energy -0.020011 Eh
Sum of electronic and zero-point Energies -1235.811155 Eh
Sum of electronic and thermal Energies -1235.801347 Eh
Sum of electronic and thermal Enthalpies -1235.800403 Eh
Sum of electronic and thermal Free Energies -1235.849031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4980 0.0593 2.1836 2.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2688 -61.4354 -57.5256 0.0101 5.1393 0.0352

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