GENERAL INFO

Title: 000141896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 1 F 4 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: -1136.72841458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0144 -2.4840 2.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0124 -59.1043 -47.8080 -0.0122 -0.0035 -0.2618

JOB |

Energies

Energy Value Units
SCF Done: -1136.72841489 Eh
Zero-point correction 0.026509 Eh
Thermal correction to Energy 0.035270 Eh
Thermal correction to Enthalpy 0.036214 Eh
Thermal correction to Gibbs Free Energy -0.009094 Eh
Sum of electronic and zero-point Energies -1136.701906 Eh
Sum of electronic and thermal Energies -1136.693145 Eh
Sum of electronic and thermal Enthalpies -1136.692201 Eh
Sum of electronic and thermal Free Energies -1136.737508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0121 2.4840 2.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0125 -59.1072 -48.2846 0.0030 0.0001 0.0023

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