GENERAL INFO

Title: 000186285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 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: -1018.94248697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2922 -1.6025 0.5382 2.8482

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9359 -118.8767 -134.4081 -9.5837 -0.9713 -4.0789

JOB |

Energies

Energy Value Units
SCF Done: -1018.94247726 Eh
Zero-point correction 0.270953 Eh
Thermal correction to Energy 0.287978 Eh
Thermal correction to Enthalpy 0.288922 Eh
Thermal correction to Gibbs Free Energy 0.227133 Eh
Sum of electronic and zero-point Energies -1018.671524 Eh
Sum of electronic and thermal Energies -1018.654500 Eh
Sum of electronic and thermal Enthalpies -1018.653555 Eh
Sum of electronic and thermal Free Energies -1018.715344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3032 1.6032 0.4858 2.8480

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4294 -118.6052 -134.4787 -10.0238 0.8350 3.7963

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