GENERAL INFO

Title: 000006161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -968.166567574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5230 0.2277 2.0779 3.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8671 -137.8969 -130.4527 1.2834 0.0010 -4.1157

JOB |

Energies

Energy Value Units
SCF Done: -968.166598395 Eh
Zero-point correction 0.410263 Eh
Thermal correction to Energy 0.431194 Eh
Thermal correction to Enthalpy 0.432139 Eh
Thermal correction to Gibbs Free Energy 0.357383 Eh
Sum of electronic and zero-point Energies -967.756336 Eh
Sum of electronic and thermal Energies -967.735404 Eh
Sum of electronic and thermal Enthalpies -967.734460 Eh
Sum of electronic and thermal Free Energies -967.809215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4799 -0.2721 2.1237 3.2763

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7155 -137.8958 -130.4463 1.2701 0.4418 4.1055

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