GENERAL INFO

Title: 000101766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 F 19 I 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: -2249.21966513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2478 0.0092 -1.6108 2.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0275 -181.0485 -175.8804 1.4364 -10.2097 -0.1588

JOB |

Energies

Energy Value Units
SCF Done: -2249.21967142 Eh
Zero-point correction 0.099274 Eh
Thermal correction to Energy 0.128585 Eh
Thermal correction to Enthalpy 0.129530 Eh
Thermal correction to Gibbs Free Energy 0.037617 Eh
Sum of electronic and zero-point Energies -2249.120397 Eh
Sum of electronic and thermal Energies -2249.091086 Eh
Sum of electronic and thermal Enthalpies -2249.090142 Eh
Sum of electronic and thermal Free Energies -2249.182054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4270 -1.4022 0.3804 2.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3021 -178.9060 -180.7643 6.9739 -3.4795 -0.7047

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