GENERAL INFO

Title: 000139689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -633.400165247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9235 0.0009 -2.5188 2.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1859 -36.4163 -32.4757 0.0007 1.0884 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -633.400162225 Eh
Zero-point correction 0.012443 Eh
Thermal correction to Energy 0.018050 Eh
Thermal correction to Enthalpy 0.018995 Eh
Thermal correction to Gibbs Free Energy -0.017109 Eh
Sum of electronic and zero-point Energies -633.387719 Eh
Sum of electronic and thermal Energies -633.382112 Eh
Sum of electronic and thermal Enthalpies -633.381168 Eh
Sum of electronic and thermal Free Energies -633.417272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9713 -0.0028 2.5008 2.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6435 -36.4163 -32.9513 0.0019 -0.5044 0.0006

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