GENERAL INFO

Title: 000079647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -485.525127536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2643 0.0003 0.2643

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6854 -38.2663 -54.2211 -0.0023 0.0000 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -485.525127537 Eh
Zero-point correction 0.098757 Eh
Thermal correction to Energy 0.106451 Eh
Thermal correction to Enthalpy 0.107395 Eh
Thermal correction to Gibbs Free Energy 0.066863 Eh
Sum of electronic and zero-point Energies -485.426371 Eh
Sum of electronic and thermal Energies -485.418677 Eh
Sum of electronic and thermal Enthalpies -485.417733 Eh
Sum of electronic and thermal Free Energies -485.458265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2643 -0.0003 0.2643

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6854 -38.3116 -54.2211 0.0000 0.0000 -0.0035

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