GENERAL INFO

Title: 000186286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110541
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: -1018.94234295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0983 -0.2832 0.4056 1.2046

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8614 -113.7999 -134.3288 -4.1370 -1.7112 -4.3880

JOB |

Energies

Energy Value Units
SCF Done: -1018.94235325 Eh
Zero-point correction 0.270868 Eh
Thermal correction to Energy 0.287885 Eh
Thermal correction to Enthalpy 0.288829 Eh
Thermal correction to Gibbs Free Energy 0.227047 Eh
Sum of electronic and zero-point Energies -1018.671485 Eh
Sum of electronic and thermal Energies -1018.654469 Eh
Sum of electronic and thermal Enthalpies -1018.653524 Eh
Sum of electronic and thermal Free Energies -1018.715306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1069 -0.2771 0.3858 1.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6020 -113.7507 -134.3948 -4.7848 -1.2392 -4.0689

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