GENERAL INFO

Title: 000044014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 F 1 N 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: -815.696027582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2226 0.0473 -0.5987 2.3023

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0602 -111.8239 -108.7994 -1.2037 -0.4196 3.5060

JOB |

Energies

Energy Value Units
SCF Done: -815.696060516 Eh
Zero-point correction 0.372875 Eh
Thermal correction to Energy 0.390740 Eh
Thermal correction to Enthalpy 0.391684 Eh
Thermal correction to Gibbs Free Energy 0.326989 Eh
Sum of electronic and zero-point Energies -815.323185 Eh
Sum of electronic and thermal Energies -815.305321 Eh
Sum of electronic and thermal Enthalpies -815.304377 Eh
Sum of electronic and thermal Free Energies -815.369072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2244 -0.0362 -0.5925 2.3022

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4331 -111.6822 -108.9393 -1.0926 0.4196 -3.5210

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