GENERAL INFO

Title: M3(Freq)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/206
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: -5146.12311564 Eh
Zero-point correction 1.561843 Eh
Thermal correction to Energy 1.668002 Eh
Thermal correction to Enthalpy 1.668946 Eh
Thermal correction to Gibbs Free Energy 1.424927 Eh
Sum of electronic and zero-point Energies -5144.561273 Eh
Sum of electronic and thermal Energies -5144.455114 Eh
Sum of electronic and thermal Enthalpies -5144.454170 Eh
Sum of electronic and thermal Free Energies -5144.698188 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7312 11.0504 -8.3734 14.1310

Quadrupole moment

XX YY ZZ XY XZ YZ
-625.2753 -568.3883 -593.6393 -15.1795 9.4494 -42.7510

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