GENERAL INFO

Title: b-B-4+_Optimisation_and_Frequency_Calculation
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Serapian, Stefano
Formula: C 16 H 28 Ir 1 O 2
Calculation type: Geometry optimization TS
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -880.734016176 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1903 12.1974 -9.1969 15.6057

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5274 -72.3342 -82.3541 -14.3014 3.6633 -22.1733

JOB |

Energies

Energy Value Units
SCF Done: -880.734016176 Eh
Zero-point correction 0.408827 Eh
Thermal correction to Energy 0.429104 Eh
Thermal correction to Enthalpy 0.430048 Eh
Thermal correction to Gibbs Free Energy 0.358177 Eh
Sum of electronic and zero-point Energies -880.325189 Eh
Sum of electronic and thermal Energies -880.304912 Eh
Sum of electronic and thermal Enthalpies -880.303968 Eh
Sum of electronic and thermal Free Energies -880.375839 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1978 12.2120 -9.2081 15.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6730 -72.1044 -82.3279 -14.5086 3.5685 -22.5328

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