GENERAL INFO

Title: 000139987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 F 1 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -155.560398268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8475 -2.1665 0.4009 2.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.0442 -11.9741 -9.6751 -2.3524 0.4355 0.4399

JOB |

Energies

Energy Value Units
SCF Done: -155.560397600 Eh
Zero-point correction 0.025971 Eh
Thermal correction to Energy 0.028915 Eh
Thermal correction to Enthalpy 0.029859 Eh
Thermal correction to Gibbs Free Energy 0.003605 Eh
Sum of electronic and zero-point Energies -155.534426 Eh
Sum of electronic and thermal Energies -155.531482 Eh
Sum of electronic and thermal Enthalpies -155.530538 Eh
Sum of electronic and thermal Free Energies -155.556793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9604 0.0007 2.1035 2.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.0181 -9.5938 -12.5028 0.0012 -2.1144 0.0001

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