GENERAL INFO

Title: 000167806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 F 6 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: -846.443011160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7159 2.5859 0.8957 3.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2791 -70.7247 -67.5048 4.6566 -2.5525 -2.2803

JOB |

Energies

Energy Value Units
SCF Done: -846.442989145 Eh
Zero-point correction 0.102839 Eh
Thermal correction to Energy 0.114601 Eh
Thermal correction to Enthalpy 0.115545 Eh
Thermal correction to Gibbs Free Energy 0.064293 Eh
Sum of electronic and zero-point Energies -846.340150 Eh
Sum of electronic and thermal Energies -846.328388 Eh
Sum of electronic and thermal Enthalpies -846.327444 Eh
Sum of electronic and thermal Free Energies -846.378696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5793 -2.6915 -0.9835 3.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7418 -69.7818 -67.6233 -5.2580 2.1870 -2.4359

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