GENERAL INFO

Title: 000242127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28F2O2
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: -1127.62992615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9066 2.2814 0.7326 5.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2123 -134.4775 -146.4835 4.0576 -9.0537 0.9261

JOB |

Energies

Energy Value Units
SCF Done: -1127.62991306 Eh
Zero-point correction 0.439479 Eh
Thermal correction to Energy 0.462460 Eh
Thermal correction to Enthalpy 0.463404 Eh
Thermal correction to Gibbs Free Energy 0.389784 Eh
Sum of electronic and zero-point Energies -1127.190435 Eh
Sum of electronic and thermal Energies -1127.167453 Eh
Sum of electronic and thermal Enthalpies -1127.166509 Eh
Sum of electronic and thermal Free Energies -1127.240129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9079 -2.2572 -0.7975 5.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7668 -134.6364 -146.4113 -4.4965 8.8708 1.2212

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