GENERAL INFO

Title: 000187263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111801
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: -1021.33014131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0339 -0.2164 -0.1492 3.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1923 -119.7010 -138.0454 1.0666 -1.2409 7.4235

JOB |

Energies

Energy Value Units
SCF Done: -1021.33015143 Eh
Zero-point correction 0.313211 Eh
Thermal correction to Energy 0.332932 Eh
Thermal correction to Enthalpy 0.333877 Eh
Thermal correction to Gibbs Free Energy 0.266411 Eh
Sum of electronic and zero-point Energies -1021.016941 Eh
Sum of electronic and thermal Energies -1020.997219 Eh
Sum of electronic and thermal Enthalpies -1020.996275 Eh
Sum of electronic and thermal Free Energies -1021.063740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0287 -0.1944 -0.2522 3.0454

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8784 -119.8308 -137.9895 1.1464 -1.1777 7.6501

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