GENERAL INFO

Title: 000073934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -446.261557189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -4.8025 0.0004 4.8025

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2017 -43.5621 -45.1066 0.0000 -0.0007 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -446.261557190 Eh
Zero-point correction 0.070365 Eh
Thermal correction to Energy 0.076346 Eh
Thermal correction to Enthalpy 0.077290 Eh
Thermal correction to Gibbs Free Energy 0.040074 Eh
Sum of electronic and zero-point Energies -446.191192 Eh
Sum of electronic and thermal Energies -446.185212 Eh
Sum of electronic and thermal Enthalpies -446.184267 Eh
Sum of electronic and thermal Free Energies -446.221483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -4.8025 0.0004 4.8025

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2017 -43.2588 -45.1066 -0.0001 -0.0007 -0.0001

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