GENERAL INFO

Title: 000272299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14FNO
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: -656.541288576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0901 -3.9165 0.5758 3.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8412 -81.7744 -84.7406 8.2111 -0.6631 -2.6028

JOB |

Energies

Energy Value Units
SCF Done: -656.541304872 Eh
Zero-point correction 0.225842 Eh
Thermal correction to Energy 0.239942 Eh
Thermal correction to Enthalpy 0.240886 Eh
Thermal correction to Gibbs Free Energy 0.184431 Eh
Sum of electronic and zero-point Energies -656.315463 Eh
Sum of electronic and thermal Energies -656.301363 Eh
Sum of electronic and thermal Enthalpies -656.300419 Eh
Sum of electronic and thermal Free Energies -656.356874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2695 -3.9505 0.0124 3.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1364 -81.7012 -85.4280 -8.3675 0.3842 1.9743

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