GENERAL INFO

Title: 000248590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26FN3
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: -964.341498406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6101 2.2246 -1.6397 3.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4952 -130.7725 -133.1668 -1.5530 -8.5738 5.3232

JOB |

Energies

Energy Value Units
SCF Done: -964.341517094 Eh
Zero-point correction 0.408178 Eh
Thermal correction to Energy 0.430868 Eh
Thermal correction to Enthalpy 0.431812 Eh
Thermal correction to Gibbs Free Energy 0.354242 Eh
Sum of electronic and zero-point Energies -963.933339 Eh
Sum of electronic and thermal Energies -963.910649 Eh
Sum of electronic and thermal Enthalpies -963.909705 Eh
Sum of electronic and thermal Free Energies -963.987275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5967 2.3319 -1.5059 3.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6085 -131.5882 -132.6844 -0.4074 -9.0648 5.5476

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