GENERAL INFO

Title: 000014674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -930.099054761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9400 0.4011 -0.0534 3.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1023 -123.7268 -128.3713 -5.0528 0.6074 -1.5831

JOB |

Energies

Energy Value Units
SCF Done: -930.098988498 Eh
Zero-point correction 0.405610 Eh
Thermal correction to Energy 0.425348 Eh
Thermal correction to Enthalpy 0.426292 Eh
Thermal correction to Gibbs Free Energy 0.355198 Eh
Sum of electronic and zero-point Energies -929.693379 Eh
Sum of electronic and thermal Energies -929.673641 Eh
Sum of electronic and thermal Enthalpies -929.672696 Eh
Sum of electronic and thermal Free Energies -929.743790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9411 -0.3923 0.0469 3.9609

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1180 -123.6186 -128.4513 5.0223 -0.5481 -1.4560

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