GENERAL INFO

Title: 000026562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -964.926160964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1835 -2.7552 1.5697 12.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4228 -120.1217 -115.6384 4.4279 2.3727 -0.9293

JOB |

Energies

Energy Value Units
SCF Done: -964.926191213 Eh
Zero-point correction 0.355783 Eh
Thermal correction to Energy 0.373919 Eh
Thermal correction to Enthalpy 0.374863 Eh
Thermal correction to Gibbs Free Energy 0.307477 Eh
Sum of electronic and zero-point Energies -964.570409 Eh
Sum of electronic and thermal Energies -964.552272 Eh
Sum of electronic and thermal Enthalpies -964.551328 Eh
Sum of electronic and thermal Free Energies -964.618714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1032 -3.0588 0.5949 12.4979

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7756 -119.0986 -116.7868 3.5341 3.5842 -2.2897

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