GENERAL INFO

Title: 000184399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 F 1 O 3
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: -1058.41622556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3880 -6.8257 -1.1830 7.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4870 -145.4576 -118.0190 8.2182 -3.0751 -2.6464

JOB |

Energies

Energy Value Units
SCF Done: -1058.41620451 Eh
Zero-point correction 0.311064 Eh
Thermal correction to Energy 0.331713 Eh
Thermal correction to Enthalpy 0.332658 Eh
Thermal correction to Gibbs Free Energy 0.259797 Eh
Sum of electronic and zero-point Energies -1058.105141 Eh
Sum of electronic and thermal Energies -1058.084491 Eh
Sum of electronic and thermal Enthalpies -1058.083547 Eh
Sum of electronic and thermal Free Energies -1058.156407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6361 -6.4194 -2.4587 7.0661

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4676 -140.6365 -123.5692 -7.3388 -6.6375 -10.5859

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