GENERAL INFO

Title: 000128023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 F 1 N 1 O 1
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: -696.984224804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6383 -1.7604 -1.2163 2.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1531 -86.1018 -87.9652 12.5088 7.4902 -0.6870

JOB |

Energies

Energy Value Units
SCF Done: -696.984230040 Eh
Zero-point correction 0.277747 Eh
Thermal correction to Energy 0.293826 Eh
Thermal correction to Enthalpy 0.294770 Eh
Thermal correction to Gibbs Free Energy 0.232889 Eh
Sum of electronic and zero-point Energies -696.706484 Eh
Sum of electronic and thermal Energies -696.690404 Eh
Sum of electronic and thermal Enthalpies -696.689460 Eh
Sum of electronic and thermal Free Energies -696.751341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6355 1.7862 -1.1790 2.2326

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4496 -85.2989 -88.8801 11.3411 -8.2212 1.1205

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