GENERAL INFO

Title: Ru_31a_4_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198755
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C33H25N5ORu
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 3

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: -1715.40656094 Eh

Spin

S^2

S**2 before annihilation = 2.0109

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6010 0.7235 1.5367 7.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4361 -173.9397 -143.4722 22.3667 20.4778 -23.4969

JOB |

Energies

Energy Value Units
SCF Done: -1715.40656094 Eh
Zero-point correction 0.510546 Eh
Thermal correction to Energy 0.542149 Eh
Thermal correction to Enthalpy 0.543093 Eh
Thermal correction to Gibbs Free Energy 0.446160 Eh
Sum of electronic and zero-point Energies -1714.896015 Eh
Sum of electronic and thermal Energies -1714.864412 Eh
Sum of electronic and thermal Enthalpies -1714.863468 Eh
Sum of electronic and thermal Free Energies -1714.960401 Eh

Spin

S^2

S**2 before annihilation = 2.0109

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6010 0.7235 1.5367 7.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4359 -173.9397 -143.4721 22.3667 20.4779 -23.4969

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