GENERAL INFO

Title: 000025242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 1 F 2 N 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -254.673907338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.6505 1.6897 2.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.8354 -14.5592 -15.1921 0.0000 0.0000 -2.0039

JOB |

Energies

Energy Value Units
SCF Done: -254.673899819 Eh
Zero-point correction 0.017594 Eh
Thermal correction to Energy 0.020896 Eh
Thermal correction to Enthalpy 0.021840 Eh
Thermal correction to Gibbs Free Energy -0.007225 Eh
Sum of electronic and zero-point Energies -254.656305 Eh
Sum of electronic and thermal Energies -254.653004 Eh
Sum of electronic and thermal Enthalpies -254.652060 Eh
Sum of electronic and thermal Free Energies -254.681125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9823 1.2843 0.0000 2.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.5329 -15.3903 -17.8354 -1.9008 0.0000 0.0000

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