GENERAL INFO

Title: 000287252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17F3O
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: -1031.53016047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9564 -1.8388 1.0387 2.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9726 -114.5562 -117.8179 -3.7980 6.3057 1.7392

JOB |

Energies

Energy Value Units
SCF Done: -1031.53015142 Eh
Zero-point correction 0.296870 Eh
Thermal correction to Energy 0.316352 Eh
Thermal correction to Enthalpy 0.317296 Eh
Thermal correction to Gibbs Free Energy 0.247886 Eh
Sum of electronic and zero-point Energies -1031.233282 Eh
Sum of electronic and thermal Energies -1031.213799 Eh
Sum of electronic and thermal Enthalpies -1031.212855 Eh
Sum of electronic and thermal Free Energies -1031.282266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8630 1.7855 1.2761 2.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2437 -114.8236 -117.8626 -3.9317 -6.0713 -1.5711

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