GENERAL INFO

Title: 000027616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -928.909775549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9303 -1.5026 -0.3416 1.8000

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5182 -125.3825 -125.3458 3.8657 -0.0369 -2.4606

JOB |

Energies

Energy Value Units
SCF Done: -928.909772237 Eh
Zero-point correction 0.383022 Eh
Thermal correction to Energy 0.402605 Eh
Thermal correction to Enthalpy 0.403549 Eh
Thermal correction to Gibbs Free Energy 0.333208 Eh
Sum of electronic and zero-point Energies -928.526750 Eh
Sum of electronic and thermal Energies -928.507167 Eh
Sum of electronic and thermal Enthalpies -928.506223 Eh
Sum of electronic and thermal Free Energies -928.576565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9096 1.5151 -0.3418 1.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6270 -125.5398 -125.3433 4.1661 0.0259 2.4680

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