GENERAL INFO

Title: 000245873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H31FO3
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: -1142.87277143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6240 -0.4403 -2.0074 6.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0812 -143.3753 -153.9915 9.4627 19.7130 -6.6001

JOB |

Energies

Energy Value Units
SCF Done: -1142.87278564 Eh
Zero-point correction 0.480536 Eh
Thermal correction to Energy 0.504924 Eh
Thermal correction to Enthalpy 0.505868 Eh
Thermal correction to Gibbs Free Energy 0.430412 Eh
Sum of electronic and zero-point Energies -1142.392249 Eh
Sum of electronic and thermal Energies -1142.367862 Eh
Sum of electronic and thermal Enthalpies -1142.366918 Eh
Sum of electronic and thermal Free Energies -1142.442374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5976 -0.5668 2.0604 6.9351

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5726 -143.7012 -154.3985 -10.2053 19.9790 7.0609

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