GENERAL INFO

Title: M5(Freq)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/234
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: -5146.12189337 Eh
Zero-point correction 1.561669 Eh
Thermal correction to Energy 1.667658 Eh
Thermal correction to Enthalpy 1.668602 Eh
Thermal correction to Gibbs Free Energy 1.424866 Eh
Sum of electronic and zero-point Energies -5144.560224 Eh
Sum of electronic and thermal Energies -5144.454236 Eh
Sum of electronic and thermal Enthalpies -5144.453292 Eh
Sum of electronic and thermal Free Energies -5144.697027 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8726 0.0087 3.5462 3.6520

Quadrupole moment

XX YY ZZ XY XZ YZ
-619.6036 -633.1675 -573.3621 -1.8515 0.3236 -3.2015

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