GENERAL INFO

Title: 000128620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 2 F 18
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: -2177.32875337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0044 -0.0938 0.1357 0.1650

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8221 -161.3273 -156.3593 -0.8624 -0.4630 -1.1841

JOB |

Energies

Energy Value Units
SCF Done: -2177.32872752 Eh
Zero-point correction 0.124269 Eh
Thermal correction to Energy 0.152150 Eh
Thermal correction to Enthalpy 0.153094 Eh
Thermal correction to Gibbs Free Energy 0.063605 Eh
Sum of electronic and zero-point Energies -2177.204459 Eh
Sum of electronic and thermal Energies -2177.176578 Eh
Sum of electronic and thermal Enthalpies -2177.175634 Eh
Sum of electronic and thermal Free Energies -2177.265123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0039 -0.0940 -0.1356 0.1650

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8564 -161.3078 -156.3513 0.7897 -0.3143 1.1684

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