GENERAL INFO

Title: M2(Freq)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Serapian, Stefano
Formula: C 84 H 88 Ir 1 N 8 O 18
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: -5146.12307238 Eh
Zero-point correction 1.562408 Eh
Thermal correction to Energy 1.668459 Eh
Thermal correction to Enthalpy 1.669403 Eh
Thermal correction to Gibbs Free Energy 1.425765 Eh
Sum of electronic and zero-point Energies -5144.560664 Eh
Sum of electronic and thermal Energies -5144.454613 Eh
Sum of electronic and thermal Enthalpies -5144.453669 Eh
Sum of electronic and thermal Free Energies -5144.697308 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1267 11.0572 -8.3020 14.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-622.4746 -568.4930 -593.7403 -16.6541 11.2445 -42.1212

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