GENERAL INFO

Title: Ru-9-VAC-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193563
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 37 H 35 N 7 Ru 1
Calculation type: Single point Structure
Method(s): RTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1908.24207322 Eh
Zero-point correction 0.649932 Eh
Thermal correction to Energy 0.689554 Eh
Thermal correction to Enthalpy 0.690498 Eh
Thermal correction to Gibbs Free Energy 0.576075 Eh
Sum of electronic and zero-point Energies -1907.592141 Eh
Sum of electronic and thermal Energies -1907.552519 Eh
Sum of electronic and thermal Enthalpies -1907.551575 Eh
Sum of electronic and thermal Free Energies -1907.665998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3418 -0.1134 0.0721 0.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7358 -139.9098 -189.8539 -9.9696 1.6629 -6.3309

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