GENERAL INFO

Title: 000187231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 15 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: -1172.38708962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7148 1.5071 1.3305 2.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3270 -135.1482 -158.3082 -6.3384 -6.1977 -2.5740

JOB |

Energies

Energy Value Units
SCF Done: -1172.38709719 Eh
Zero-point correction 0.317598 Eh
Thermal correction to Energy 0.337239 Eh
Thermal correction to Enthalpy 0.338184 Eh
Thermal correction to Gibbs Free Energy 0.270475 Eh
Sum of electronic and zero-point Energies -1172.069499 Eh
Sum of electronic and thermal Energies -1172.049858 Eh
Sum of electronic and thermal Enthalpies -1172.048914 Eh
Sum of electronic and thermal Free Energies -1172.116622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6325 1.5470 1.3263 2.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0434 -134.4863 -158.0144 -4.8166 -5.7603 -2.3753

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