GENERAL INFO

Title: b-P-4+_Frequency_Calculation
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/216
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: -880.739811516 Eh
Zero-point correction 0.409721 Eh
Thermal correction to Energy 0.430322 Eh
Thermal correction to Enthalpy 0.431266 Eh
Thermal correction to Gibbs Free Energy 0.359328 Eh
Sum of electronic and zero-point Energies -880.330090 Eh
Sum of electronic and thermal Energies -880.309490 Eh
Sum of electronic and thermal Enthalpies -880.308546 Eh
Sum of electronic and thermal Free Energies -880.380484 Eh

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1986 12.2152 -9.2047 15.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6615 -72.2817 -82.4119 -14.4009 3.6407 -22.2984

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