GENERAL INFO

Title: 000071254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46414
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: -697.001138919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1962 -0.4728 1.9125 2.9504

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4613 -88.8193 -97.0396 -5.7444 0.9048 -0.1940

JOB |

Energies

Energy Value Units
SCF Done: -697.001200031 Eh
Zero-point correction 0.277076 Eh
Thermal correction to Energy 0.292882 Eh
Thermal correction to Enthalpy 0.293827 Eh
Thermal correction to Gibbs Free Energy 0.233581 Eh
Sum of electronic and zero-point Energies -696.724124 Eh
Sum of electronic and thermal Energies -696.708318 Eh
Sum of electronic and thermal Enthalpies -696.707373 Eh
Sum of electronic and thermal Free Energies -696.767619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2043 0.9141 1.7348 2.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9696 -93.3504 -93.2094 -2.5401 5.0518 -3.9039

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