GENERAL INFO

Title: 000244125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H33FO
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: -993.802811233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4670 0.8912 -2.2513 2.4659

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4164 -136.4957 -136.1988 6.5323 -7.6231 -1.5929

JOB |

Energies

Energy Value Units
SCF Done: -993.802899017 Eh
Zero-point correction 0.496882 Eh
Thermal correction to Energy 0.519248 Eh
Thermal correction to Enthalpy 0.520192 Eh
Thermal correction to Gibbs Free Energy 0.447346 Eh
Sum of electronic and zero-point Energies -993.306017 Eh
Sum of electronic and thermal Energies -993.283651 Eh
Sum of electronic and thermal Enthalpies -993.282707 Eh
Sum of electronic and thermal Free Energies -993.355553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4586 -0.9872 -2.2127 2.4659

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3565 -136.4452 -136.3553 7.0477 7.5330 1.5167

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