GENERAL INFO

Title: 000070955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -498.361195946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4047 -0.0036 0.0210 1.4049

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7878 -46.7447 -57.6560 -0.0126 0.1766 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -498.361195818 Eh
Zero-point correction 0.092926 Eh
Thermal correction to Energy 0.100430 Eh
Thermal correction to Enthalpy 0.101375 Eh
Thermal correction to Gibbs Free Energy 0.060034 Eh
Sum of electronic and zero-point Energies -498.268269 Eh
Sum of electronic and thermal Energies -498.260765 Eh
Sum of electronic and thermal Enthalpies -498.259821 Eh
Sum of electronic and thermal Free Energies -498.301162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4049 0.0033 -0.0072 1.4049

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8306 -46.7447 -57.6550 0.0075 -0.0356 -0.0006

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