GENERAL INFO

Title: 000128565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66012
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: -1018.96090540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8103 0.1860 0.4690 3.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7104 -116.1865 -135.7165 -2.2971 2.9836 -1.5877

JOB |

Energies

Energy Value Units
SCF Done: -1018.96089718 Eh
Zero-point correction 0.271922 Eh
Thermal correction to Energy 0.288897 Eh
Thermal correction to Enthalpy 0.289842 Eh
Thermal correction to Gibbs Free Energy 0.228216 Eh
Sum of electronic and zero-point Energies -1018.688975 Eh
Sum of electronic and thermal Energies -1018.672000 Eh
Sum of electronic and thermal Enthalpies -1018.671056 Eh
Sum of electronic and thermal Free Energies -1018.732682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8107 -0.2047 0.4582 3.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2602 -116.1423 -135.7153 -2.2674 -2.8769 1.5042

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