GENERAL INFO

Title: 000197559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 F 13
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: -1918.25797368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5362 -0.3833 -1.0885 3.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7672 -175.3084 -176.1455 -2.8692 0.1033 -1.9888

JOB |

Energies

Energy Value Units
SCF Done: -1918.25786925 Eh
Zero-point correction 0.356035 Eh
Thermal correction to Energy 0.388023 Eh
Thermal correction to Enthalpy 0.388968 Eh
Thermal correction to Gibbs Free Energy 0.289485 Eh
Sum of electronic and zero-point Energies -1917.901834 Eh
Sum of electronic and thermal Energies -1917.869846 Eh
Sum of electronic and thermal Enthalpies -1917.868902 Eh
Sum of electronic and thermal Free Energies -1917.968384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5290 -0.4997 1.0641 3.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5805 -175.7126 -175.8212 2.8954 0.3656 2.0657

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