GENERAL INFO

Title: 000245095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8FNO3
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: -765.227840446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0549 -2.5502 0.0010 2.7598

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4708 -84.2156 -88.5217 5.7834 -0.0042 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -765.227840313 Eh
Zero-point correction 0.163062 Eh
Thermal correction to Energy 0.176540 Eh
Thermal correction to Enthalpy 0.177484 Eh
Thermal correction to Gibbs Free Energy 0.121182 Eh
Sum of electronic and zero-point Energies -765.064778 Eh
Sum of electronic and thermal Energies -765.051301 Eh
Sum of electronic and thermal Enthalpies -765.050357 Eh
Sum of electronic and thermal Free Energies -765.106658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0576 2.5491 0.0000 2.7598

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6183 -84.1783 -88.5217 5.9365 0.0022 0.0008

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