GENERAL INFO

Title: 000242489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29FO2
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: -990.429946275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0265 -2.9838 3.6831 6.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1233 -138.1986 -131.5702 -1.1562 -7.4919 3.9042

JOB |

Energies

Energy Value Units
SCF Done: -990.429930094 Eh
Zero-point correction 0.444965 Eh
Thermal correction to Energy 0.465776 Eh
Thermal correction to Enthalpy 0.466720 Eh
Thermal correction to Gibbs Free Energy 0.397645 Eh
Sum of electronic and zero-point Energies -989.984965 Eh
Sum of electronic and thermal Energies -989.964154 Eh
Sum of electronic and thermal Enthalpies -989.963210 Eh
Sum of electronic and thermal Free Energies -990.032285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0744 2.9613 3.6485 6.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5737 -138.0909 -131.5327 -1.3464 7.3834 -3.8043

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