GENERAL INFO

Title: 000206051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18FNO2
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: -1076.62060103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6408 -1.1299 0.5738 1.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1116 -140.5388 -131.0991 -4.1995 0.5328 -0.5268

JOB |

Energies

Energy Value Units
SCF Done: -1076.62066583 Eh
Zero-point correction 0.326567 Eh
Thermal correction to Energy 0.349073 Eh
Thermal correction to Enthalpy 0.350017 Eh
Thermal correction to Gibbs Free Energy 0.270740 Eh
Sum of electronic and zero-point Energies -1076.294099 Eh
Sum of electronic and thermal Energies -1076.271593 Eh
Sum of electronic and thermal Enthalpies -1076.270649 Eh
Sum of electronic and thermal Free Energies -1076.349926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6711 -1.1827 -0.4101 1.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6674 -140.3280 -131.5365 4.1933 -0.3696 2.2450

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