GENERAL INFO

Title: f-B-4+_Optimisation_and_Frequency_Calculation
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/236
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: -880.734148140 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1820 12.3122 -9.0524 15.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5576 -76.6785 -89.7877 -15.3524 -3.0048 -27.7568

JOB |

Energies

Energy Value Units
SCF Done: -880.734148140 Eh
Zero-point correction 0.408522 Eh
Thermal correction to Energy 0.428851 Eh
Thermal correction to Enthalpy 0.429795 Eh
Thermal correction to Gibbs Free Energy 0.357594 Eh
Sum of electronic and zero-point Energies -880.325626 Eh
Sum of electronic and thermal Energies -880.305297 Eh
Sum of electronic and thermal Enthalpies -880.304353 Eh
Sum of electronic and thermal Free Energies -880.376555 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1974 12.3497 -9.0723 15.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8641 -76.2380 -89.6432 -15.4782 -2.9061 -28.0311

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