GENERAL INFO

Title: Ru_31a_10_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198798
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C31H23N4O3Ru
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: 0 2

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: -1733.99505492 Eh

Spin

S^2

S**2 before annihilation = 0.7560

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0590 7.6621 -6.7097 10.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0549 -219.4560 -224.3064 1.6138 3.4756 -6.5566

JOB |

Energies

Energy Value Units
SCF Done: -1733.99505492 Eh
Zero-point correction 0.474269 Eh
Thermal correction to Energy 0.506019 Eh
Thermal correction to Enthalpy 0.506963 Eh
Thermal correction to Gibbs Free Energy 0.409087 Eh
Sum of electronic and zero-point Energies -1733.520785 Eh
Sum of electronic and thermal Energies -1733.489036 Eh
Sum of electronic and thermal Enthalpies -1733.488092 Eh
Sum of electronic and thermal Free Energies -1733.585968 Eh

Spin

S^2

S**2 before annihilation = 0.7560

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0590 7.6621 -6.7097 10.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0549 -219.4560 -224.3064 1.6138 3.4756 -6.5566

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