GENERAL INFO

Title: 000184387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -1023.72146825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0014 -0.9267 -0.9627 2.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3483 -136.2502 -135.2249 3.0259 2.2143 -3.8763

JOB |

Energies

Energy Value Units
SCF Done: -1023.72147022 Eh
Zero-point correction 0.358188 Eh
Thermal correction to Energy 0.378373 Eh
Thermal correction to Enthalpy 0.379317 Eh
Thermal correction to Gibbs Free Energy 0.311934 Eh
Sum of electronic and zero-point Energies -1023.363282 Eh
Sum of electronic and thermal Energies -1023.343097 Eh
Sum of electronic and thermal Enthalpies -1023.342153 Eh
Sum of electronic and thermal Free Energies -1023.409537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0334 -0.8324 0.9824 2.4068

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7656 -135.8849 -135.3787 -3.6209 2.4254 3.8222

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