GENERAL INFO

Title: 000186287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110540
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: -1018.96309030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6624 0.8747 -0.4828 3.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3985 -124.3225 -134.5512 -0.5012 -2.7661 2.1783

JOB |

Energies

Energy Value Units
SCF Done: -1018.96309829 Eh
Zero-point correction 0.271865 Eh
Thermal correction to Energy 0.288740 Eh
Thermal correction to Enthalpy 0.289685 Eh
Thermal correction to Gibbs Free Energy 0.228186 Eh
Sum of electronic and zero-point Energies -1018.691233 Eh
Sum of electronic and thermal Energies -1018.674358 Eh
Sum of electronic and thermal Enthalpies -1018.673414 Eh
Sum of electronic and thermal Free Energies -1018.734913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6851 -0.8277 0.3848 3.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9574 -124.1491 -134.9100 0.5166 2.8953 1.6691

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