GENERAL INFO

Title: 000270510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14FNO2
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: -921.924636763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2971 4.5654 -2.2916 5.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0846 -109.7162 -119.5036 25.5549 -11.6167 0.5220

JOB |

Energies

Energy Value Units
SCF Done: -921.924633369 Eh
Zero-point correction 0.259250 Eh
Thermal correction to Energy 0.277415 Eh
Thermal correction to Enthalpy 0.278359 Eh
Thermal correction to Gibbs Free Energy 0.210336 Eh
Sum of electronic and zero-point Energies -921.665384 Eh
Sum of electronic and thermal Energies -921.647218 Eh
Sum of electronic and thermal Enthalpies -921.646274 Eh
Sum of electronic and thermal Free Energies -921.714297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3303 4.5735 2.2412 5.6009

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3142 -109.2190 -119.5032 -24.4583 -10.8130 -0.5204

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