GENERAL INFO

Title: 000232137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27FO2
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: -989.230063998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1025 -1.8934 0.9418 3.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8317 -124.6593 -134.4649 -0.5878 9.4382 5.3568

JOB |

Energies

Energy Value Units
SCF Done: -989.230057423 Eh
Zero-point correction 0.421695 Eh
Thermal correction to Energy 0.442410 Eh
Thermal correction to Enthalpy 0.443355 Eh
Thermal correction to Gibbs Free Energy 0.374245 Eh
Sum of electronic and zero-point Energies -988.808362 Eh
Sum of electronic and thermal Energies -988.787647 Eh
Sum of electronic and thermal Enthalpies -988.786703 Eh
Sum of electronic and thermal Free Energies -988.855812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1115 -1.8870 -0.9249 3.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2561 -124.7491 -134.4255 0.5852 9.5925 -5.3718

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