GENERAL INFO

Title: 000164595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100506
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: -461.446978849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9468 0.9703 0.7085 3.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0919 -42.6887 -55.0111 0.4295 -3.5269 -2.8968

JOB |

Energies

Energy Value Units
SCF Done: -461.446976974 Eh
Zero-point correction 0.109770 Eh
Thermal correction to Energy 0.117727 Eh
Thermal correction to Enthalpy 0.118672 Eh
Thermal correction to Gibbs Free Energy 0.077042 Eh
Sum of electronic and zero-point Energies -461.337207 Eh
Sum of electronic and thermal Energies -461.329249 Eh
Sum of electronic and thermal Enthalpies -461.328305 Eh
Sum of electronic and thermal Free Energies -461.369935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9774 0.9338 0.6244 3.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3140 -42.7332 -55.1948 0.4606 -3.2893 -3.0334

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