GENERAL INFO

Title: 000187610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111433
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: -1021.31158808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1928 -1.5679 0.3148 3.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2064 -124.9936 -133.9555 0.8308 -3.8932 -2.0210

JOB |

Energies

Energy Value Units
SCF Done: -1021.31159412 Eh
Zero-point correction 0.313235 Eh
Thermal correction to Energy 0.332459 Eh
Thermal correction to Enthalpy 0.333403 Eh
Thermal correction to Gibbs Free Energy 0.267348 Eh
Sum of electronic and zero-point Energies -1020.998359 Eh
Sum of electronic and thermal Energies -1020.979135 Eh
Sum of electronic and thermal Enthalpies -1020.978191 Eh
Sum of electronic and thermal Free Energies -1021.044246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1637 1.6206 0.3441 3.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1528 -125.1316 -133.7211 0.4798 4.1262 2.2151

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