GENERAL INFO

Title: 000255699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32F2O
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: -1054.92211309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6273 0.7024 0.2367 3.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9373 -138.0072 -142.2482 -5.2998 15.0255 1.2056

JOB |

Energies

Energy Value Units
SCF Done: -1054.92211168 Eh
Zero-point correction 0.483231 Eh
Thermal correction to Energy 0.505501 Eh
Thermal correction to Enthalpy 0.506445 Eh
Thermal correction to Gibbs Free Energy 0.435058 Eh
Sum of electronic and zero-point Energies -1054.438881 Eh
Sum of electronic and thermal Energies -1054.416611 Eh
Sum of electronic and thermal Enthalpies -1054.415666 Eh
Sum of electronic and thermal Free Energies -1054.487054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6279 0.7003 0.2350 3.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8562 -137.9867 -142.2816 -5.2866 15.0751 1.2002

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