GENERAL INFO

Title: 000255914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27FO3
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: -1102.42953137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3868 2.8500 -5.3581 8.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6061 -139.2128 -152.1009 -19.6965 -0.9650 -0.3530

JOB |

Energies

Energy Value Units
SCF Done: -1102.42954153 Eh
Zero-point correction 0.428881 Eh
Thermal correction to Energy 0.452082 Eh
Thermal correction to Enthalpy 0.453026 Eh
Thermal correction to Gibbs Free Energy 0.378485 Eh
Sum of electronic and zero-point Energies -1102.000660 Eh
Sum of electronic and thermal Energies -1101.977460 Eh
Sum of electronic and thermal Enthalpies -1101.976516 Eh
Sum of electronic and thermal Free Energies -1102.051057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3234 2.8041 5.4567 8.8105

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9311 -139.3632 -152.5311 19.8710 -0.0679 0.3441

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