GENERAL INFO

Title: 000086373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 F 30
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: -3639.51012126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1491 0.0136 0.4052 0.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.9560 -271.3682 -271.6528 -0.0629 -0.6055 0.1276

JOB |

Energies

Energy Value Units
SCF Done: -3639.51018440 Eh
Zero-point correction 0.176510 Eh
Thermal correction to Energy 0.219469 Eh
Thermal correction to Enthalpy 0.220413 Eh
Thermal correction to Gibbs Free Energy 0.105323 Eh
Sum of electronic and zero-point Energies -3639.333675 Eh
Sum of electronic and thermal Energies -3639.290715 Eh
Sum of electronic and thermal Enthalpies -3639.289771 Eh
Sum of electronic and thermal Free Energies -3639.404862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1535 0.0319 -0.4036 0.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.9453 -271.3988 -271.6306 -0.0166 0.6216 0.1603

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