GENERAL INFO

Title: 000130696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 F 1 O 2
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: -990.434726618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2749 2.2459 0.5631 4.0107

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6877 -135.7532 -133.9217 10.5071 18.4956 -4.4247

JOB |

Energies

Energy Value Units
SCF Done: -990.434708354 Eh
Zero-point correction 0.445567 Eh
Thermal correction to Energy 0.466158 Eh
Thermal correction to Enthalpy 0.467102 Eh
Thermal correction to Gibbs Free Energy 0.398815 Eh
Sum of electronic and zero-point Energies -989.989141 Eh
Sum of electronic and thermal Energies -989.968551 Eh
Sum of electronic and thermal Enthalpies -989.967606 Eh
Sum of electronic and thermal Free Energies -990.035893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2932 2.2162 -0.5753 4.0109

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4858 -135.5342 -134.5708 -10.0622 18.9780 4.6230

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