GENERAL INFO

Title: 000186411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110447
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: -1021.32957940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1545 -4.6065 -0.7585 4.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3375 -130.6641 -140.6291 -0.9822 7.0918 0.5590

JOB |

Energies

Energy Value Units
SCF Done: -1021.32957811 Eh
Zero-point correction 0.313705 Eh
Thermal correction to Energy 0.333272 Eh
Thermal correction to Enthalpy 0.334216 Eh
Thermal correction to Gibbs Free Energy 0.267087 Eh
Sum of electronic and zero-point Energies -1021.015873 Eh
Sum of electronic and thermal Energies -1020.996306 Eh
Sum of electronic and thermal Enthalpies -1020.995362 Eh
Sum of electronic and thermal Free Energies -1021.062491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1713 4.5719 -0.9412 4.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1631 -130.2342 -140.7287 -1.3352 -6.7767 -1.0719

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