GENERAL INFO

Title: 000190061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116679
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: -1018.95400714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6791 -0.4642 0.7113 1.8817

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7057 -126.9610 -137.3442 3.6848 -5.1987 -0.7453

JOB |

Energies

Energy Value Units
SCF Done: -1018.95393332 Eh
Zero-point correction 0.271330 Eh
Thermal correction to Energy 0.288303 Eh
Thermal correction to Enthalpy 0.289247 Eh
Thermal correction to Gibbs Free Energy 0.227650 Eh
Sum of electronic and zero-point Energies -1018.682603 Eh
Sum of electronic and thermal Energies -1018.665630 Eh
Sum of electronic and thermal Enthalpies -1018.664686 Eh
Sum of electronic and thermal Free Energies -1018.726283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6918 -0.3221 0.7575 1.8814

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0667 -127.4003 -136.9955 0.7756 -6.3403 -0.2926

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