GENERAL INFO

Title: 000283306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H9F3O2
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: -1063.88987100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4847 -1.0412 -0.1888 5.5858

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3889 -107.1996 -124.4192 3.8697 0.1978 -0.2621

JOB |

Energies

Energy Value Units
SCF Done: -1063.88998560 Eh
Zero-point correction 0.208213 Eh
Thermal correction to Energy 0.223884 Eh
Thermal correction to Enthalpy 0.224828 Eh
Thermal correction to Gibbs Free Energy 0.164647 Eh
Sum of electronic and zero-point Energies -1063.681772 Eh
Sum of electronic and thermal Energies -1063.666101 Eh
Sum of electronic and thermal Enthalpies -1063.665157 Eh
Sum of electronic and thermal Free Energies -1063.725339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2823 1.8169 -0.0070 5.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6224 -106.1848 -124.4403 2.4732 0.0326 0.0060

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