GENERAL INFO

Title: 000186435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 9 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: -1016.58877563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5374 4.5998 -0.0014 4.8499

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8017 -124.0681 -133.1790 -13.7038 0.0018 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1016.58873431 Eh
Zero-point correction 0.226970 Eh
Thermal correction to Energy 0.242699 Eh
Thermal correction to Enthalpy 0.243643 Eh
Thermal correction to Gibbs Free Energy 0.184134 Eh
Sum of electronic and zero-point Energies -1016.361764 Eh
Sum of electronic and thermal Energies -1016.346035 Eh
Sum of electronic and thermal Enthalpies -1016.345091 Eh
Sum of electronic and thermal Free Energies -1016.404600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6043 -4.5769 0.0005 4.8499

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3608 -123.7226 -133.1782 13.6222 0.0006 0.0021

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