GENERAL INFO

Title: 000102214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 F 21 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: -2859.38061697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9474 0.6579 3.2099 3.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8371 -229.5205 -226.8329 2.5076 17.4898 4.7648

JOB |

Energies

Energy Value Units
SCF Done: -2859.38054677 Eh
Zero-point correction 0.250336 Eh
Thermal correction to Energy 0.290891 Eh
Thermal correction to Enthalpy 0.291835 Eh
Thermal correction to Gibbs Free Energy 0.172192 Eh
Sum of electronic and zero-point Energies -2859.130211 Eh
Sum of electronic and thermal Energies -2859.089655 Eh
Sum of electronic and thermal Enthalpies -2859.088711 Eh
Sum of electronic and thermal Free Energies -2859.208355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8068 1.6510 2.9227 3.8121

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2587 -225.4972 -229.0583 8.5650 16.1134 6.1040

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