GENERAL INFO

Title: 000069619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 F 17 O 1
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: -2154.49857999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4994 2.4687 0.1807 2.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8697 -156.9396 -162.2902 6.4163 -1.0106 -0.7344

JOB |

Energies

Energy Value Units
SCF Done: -2154.49857730 Eh
Zero-point correction 0.159021 Eh
Thermal correction to Energy 0.187814 Eh
Thermal correction to Enthalpy 0.188758 Eh
Thermal correction to Gibbs Free Energy 0.099133 Eh
Sum of electronic and zero-point Energies -2154.339556 Eh
Sum of electronic and thermal Energies -2154.310764 Eh
Sum of electronic and thermal Enthalpies -2154.309819 Eh
Sum of electronic and thermal Free Energies -2154.399444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5216 -2.4653 0.1627 2.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7087 -157.1281 -162.2805 6.6171 1.0468 0.8449

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