GENERAL INFO

Title: TS6(Freq)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Serapian, Stefano
Formula: C 96 H 108 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: -5614.97304524 Eh
Zero-point correction 1.857531 Eh
Thermal correction to Energy 1.975330 Eh
Thermal correction to Enthalpy 1.976274 Eh
Thermal correction to Gibbs Free Energy 1.703202 Eh
Sum of electronic and zero-point Energies -5613.115514 Eh
Sum of electronic and thermal Energies -5612.997715 Eh
Sum of electronic and thermal Enthalpies -5612.996771 Eh
Sum of electronic and thermal Free Energies -5613.269843 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7330 11.8212 -11.2475 16.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-698.9381 -629.9177 -641.7138 -6.3737 14.9598 -36.4469

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