GENERAL INFO

Title: 000187449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 F 1 N 1 O 3 P 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: -1227.08819929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7095 1.7401 -2.9085 5.8023

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8492 -106.4759 -123.3239 -15.3986 13.4834 3.5946

JOB |

Energies

Energy Value Units
SCF Done: -1227.08817348 Eh
Zero-point correction 0.305024 Eh
Thermal correction to Energy 0.325095 Eh
Thermal correction to Enthalpy 0.326039 Eh
Thermal correction to Gibbs Free Energy 0.251624 Eh
Sum of electronic and zero-point Energies -1226.783149 Eh
Sum of electronic and thermal Energies -1226.763079 Eh
Sum of electronic and thermal Enthalpies -1226.762134 Eh
Sum of electronic and thermal Free Energies -1226.836550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9408 0.6037 -2.9825 5.8027

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8186 -101.6695 -124.1598 -7.8960 13.7309 -0.4158

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