GENERAL INFO

Title: f-M-4+_Frequency_Calculation
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Serapian, Stefano
Formula: C 16 H 28 Ir 1 O 2
Calculation type: Single point Structure
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -880.739756237 Eh
Zero-point correction 0.409191 Eh
Thermal correction to Energy 0.429929 Eh
Thermal correction to Enthalpy 0.430873 Eh
Thermal correction to Gibbs Free Energy 0.358220 Eh
Sum of electronic and zero-point Energies -880.330565 Eh
Sum of electronic and thermal Energies -880.309827 Eh
Sum of electronic and thermal Enthalpies -880.308883 Eh
Sum of electronic and thermal Free Energies -880.381536 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1891 12.3342 -9.0629 15.6345

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3449 -76.6863 -90.1166 -15.2834 -2.9220 -28.1249

Report data Creative Commons License
This HTML file Creative Commons License