GENERAL INFO

Title: 000133643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 F 3 N 2 O 2
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: -790.247191086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3436 -0.3234 -0.0052 1.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5058 -72.0657 -73.7901 -6.3169 0.0060 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -790.247189486 Eh
Zero-point correction 0.113730 Eh
Thermal correction to Energy 0.124561 Eh
Thermal correction to Enthalpy 0.125505 Eh
Thermal correction to Gibbs Free Energy 0.075480 Eh
Sum of electronic and zero-point Energies -790.133459 Eh
Sum of electronic and thermal Energies -790.122629 Eh
Sum of electronic and thermal Enthalpies -790.121685 Eh
Sum of electronic and thermal Free Energies -790.171710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3422 0.3292 -0.0052 1.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1007 -72.0076 -73.7901 -6.1749 0.0014 0.0015

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