GENERAL INFO

Title: 000187613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111426
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: -1021.31615501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4061 1.7268 1.2506 2.5540

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5386 -125.1173 -133.0499 9.8572 -1.4712 -1.0996

JOB |

Energies

Energy Value Units
SCF Done: -1021.31614160 Eh
Zero-point correction 0.313606 Eh
Thermal correction to Energy 0.332849 Eh
Thermal correction to Enthalpy 0.333794 Eh
Thermal correction to Gibbs Free Energy 0.267542 Eh
Sum of electronic and zero-point Energies -1021.002535 Eh
Sum of electronic and thermal Energies -1020.983292 Eh
Sum of electronic and thermal Enthalpies -1020.982348 Eh
Sum of electronic and thermal Free Energies -1021.048599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4372 -1.7167 1.2291 2.5540

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8563 -125.3367 -133.0942 10.4209 1.3630 1.2210

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