GENERAL INFO

Title: 000152449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 F 1 N 1 O 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: -461.478033385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8418 -2.2938 -0.0307 2.4436

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3273 -54.7421 -49.3392 4.8004 -0.7902 -0.8405

JOB |

Energies

Energy Value Units
SCF Done: -461.478040640 Eh
Zero-point correction 0.109982 Eh
Thermal correction to Energy 0.117928 Eh
Thermal correction to Enthalpy 0.118872 Eh
Thermal correction to Gibbs Free Energy 0.076710 Eh
Sum of electronic and zero-point Energies -461.368059 Eh
Sum of electronic and thermal Energies -461.360113 Eh
Sum of electronic and thermal Enthalpies -461.359168 Eh
Sum of electronic and thermal Free Energies -461.401330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6604 -2.2349 -0.7345 2.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0045 -54.1918 -49.4447 -3.6315 -2.6291 -0.8636

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