GENERAL INFO

Title: 000242126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28F2O2
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: -1089.59803865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6647 -3.1541 2.2801 6.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4301 -140.8217 -138.6302 -0.8531 -0.0794 1.3215

JOB |

Energies

Energy Value Units
SCF Done: -1089.59802455 Eh
Zero-point correction 0.436497 Eh
Thermal correction to Energy 0.458109 Eh
Thermal correction to Enthalpy 0.459053 Eh
Thermal correction to Gibbs Free Energy 0.388476 Eh
Sum of electronic and zero-point Energies -1089.161528 Eh
Sum of electronic and thermal Energies -1089.139916 Eh
Sum of electronic and thermal Enthalpies -1089.138972 Eh
Sum of electronic and thermal Free Energies -1089.209549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6908 3.1701 2.2028 6.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7059 -140.7373 -138.6286 -0.9485 -0.1433 -1.2795

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