GENERAL INFO

Title: 000068571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 F 1 O 2
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: -1024.82396226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7378 -4.3529 1.0577 5.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1936 -132.9713 -135.2863 -19.1582 -6.0072 3.4431

JOB |

Energies

Energy Value Units
SCF Done: -1024.82396836 Eh
Zero-point correction 0.379330 Eh
Thermal correction to Energy 0.400486 Eh
Thermal correction to Enthalpy 0.401430 Eh
Thermal correction to Gibbs Free Energy 0.331277 Eh
Sum of electronic and zero-point Energies -1024.444638 Eh
Sum of electronic and thermal Energies -1024.423482 Eh
Sum of electronic and thermal Enthalpies -1024.422538 Eh
Sum of electronic and thermal Free Energies -1024.492691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7585 4.3462 1.0317 5.2501

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7638 -132.8404 -134.9335 -19.0513 6.2803 -3.6589

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