GENERAL INFO

Title: 000271849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10FNO3
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: -842.514353091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3506 1.7508 -2.9302 3.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3954 -104.6004 -97.5752 9.6753 -6.4630 -4.2170

JOB |

Energies

Energy Value Units
SCF Done: -842.514358453 Eh
Zero-point correction 0.194669 Eh
Thermal correction to Energy 0.210085 Eh
Thermal correction to Enthalpy 0.211029 Eh
Thermal correction to Gibbs Free Energy 0.151287 Eh
Sum of electronic and zero-point Energies -842.319689 Eh
Sum of electronic and thermal Energies -842.304274 Eh
Sum of electronic and thermal Enthalpies -842.303330 Eh
Sum of electronic and thermal Free Energies -842.363071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3605 -1.8408 2.8733 3.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5030 -104.1961 -97.9444 -9.9498 5.9433 -4.3454

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