GENERAL INFO

Title: 000069556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 F 5
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: -804.961335673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6180 -0.4152 -0.0574 2.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9312 -79.8298 -70.8097 -1.6942 0.0848 0.7039

JOB |

Energies

Energy Value Units
SCF Done: -804.961353553 Eh
Zero-point correction 0.090042 Eh
Thermal correction to Energy 0.101484 Eh
Thermal correction to Enthalpy 0.102429 Eh
Thermal correction to Gibbs Free Energy 0.052676 Eh
Sum of electronic and zero-point Energies -804.871312 Eh
Sum of electronic and thermal Energies -804.859869 Eh
Sum of electronic and thermal Enthalpies -804.858925 Eh
Sum of electronic and thermal Free Energies -804.908678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6165 0.4285 0.0046 2.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7327 -79.8427 -70.7575 -1.8353 -0.0295 -0.0160

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