GENERAL INFO

Title: 000067794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 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: -347.090166520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7203 2.3785 0.0001 2.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6231 -36.9615 -41.6234 4.2641 -0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -347.090163042 Eh
Zero-point correction 0.078466 Eh
Thermal correction to Energy 0.083672 Eh
Thermal correction to Enthalpy 0.084616 Eh
Thermal correction to Gibbs Free Energy 0.049510 Eh
Sum of electronic and zero-point Energies -347.011697 Eh
Sum of electronic and thermal Energies -347.006491 Eh
Sum of electronic and thermal Enthalpies -347.005547 Eh
Sum of electronic and thermal Free Energies -347.040653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8114 2.3489 0.0001 2.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1859 -37.3722 -41.6234 4.5652 -0.0001 0.0004

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