GENERAL INFO

Title: 000215051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18FNO
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: -735.055423172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1680 -0.7784 -3.5347 3.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5123 -97.9832 -95.5818 5.7921 7.2099 0.3198

JOB |

Energies

Energy Value Units
SCF Done: -735.055377734 Eh
Zero-point correction 0.281294 Eh
Thermal correction to Energy 0.298368 Eh
Thermal correction to Enthalpy 0.299312 Eh
Thermal correction to Gibbs Free Energy 0.236149 Eh
Sum of electronic and zero-point Energies -734.774084 Eh
Sum of electronic and thermal Energies -734.757010 Eh
Sum of electronic and thermal Enthalpies -734.756065 Eh
Sum of electronic and thermal Free Energies -734.819229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0748 2.9902 -2.0444 3.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3289 -95.8932 -97.4106 9.6283 -1.6327 -0.9253

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