GENERAL INFO

Title: 000187607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 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: -1021.34065131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1232 0.7489 -1.3411 1.5410

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5787 -127.3983 -136.3430 -17.7598 5.4705 -0.7906

JOB |

Energies

Energy Value Units
SCF Done: -1021.34065743 Eh
Zero-point correction 0.314402 Eh
Thermal correction to Energy 0.333548 Eh
Thermal correction to Enthalpy 0.334492 Eh
Thermal correction to Gibbs Free Energy 0.268494 Eh
Sum of electronic and zero-point Energies -1021.026255 Eh
Sum of electronic and thermal Energies -1021.007110 Eh
Sum of electronic and thermal Enthalpies -1021.006166 Eh
Sum of electronic and thermal Free Energies -1021.072163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1369 -0.7600 1.3336 1.5410

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8460 -125.9058 -136.4598 17.1762 -5.3170 -0.7486

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