GENERAL INFO

Title: 000145364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 F 3 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: -1074.35994785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0642 -2.3655 -0.0280 6.5093

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2865 -136.4215 -129.9753 8.5434 -2.3488 -0.0109

JOB |

Energies

Energy Value Units
SCF Done: -1074.35984330 Eh
Zero-point correction 0.389439 Eh
Thermal correction to Energy 0.413920 Eh
Thermal correction to Enthalpy 0.414864 Eh
Thermal correction to Gibbs Free Energy 0.329698 Eh
Sum of electronic and zero-point Energies -1073.970405 Eh
Sum of electronic and thermal Energies -1073.945923 Eh
Sum of electronic and thermal Enthalpies -1073.944979 Eh
Sum of electronic and thermal Free Energies -1074.030146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0956 -1.8059 -1.3971 6.5092

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5297 -133.5556 -132.2889 -4.5441 -7.3972 -2.8272

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