GENERAL INFO

Title: 000190084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116662
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: -1021.31784024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7846 0.3974 -0.0307 4.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7471 -123.6573 -136.8492 -0.7464 -2.2803 -5.6425

JOB |

Energies

Energy Value Units
SCF Done: -1021.31784297 Eh
Zero-point correction 0.313685 Eh
Thermal correction to Energy 0.333402 Eh
Thermal correction to Enthalpy 0.334346 Eh
Thermal correction to Gibbs Free Energy 0.266581 Eh
Sum of electronic and zero-point Energies -1021.004157 Eh
Sum of electronic and thermal Energies -1020.984441 Eh
Sum of electronic and thermal Enthalpies -1020.983497 Eh
Sum of electronic and thermal Free Energies -1021.051262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7885 -0.3458 0.0387 4.8012

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2969 -123.1501 -137.3892 1.0036 2.3883 -5.0052

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