GENERAL INFO

Title: //tpssh_molsimps Ru_31a_5_//tpssh_molsimps/Ru_31a_5_ VAC//tpssh_molsimps/Ru_31a_5_/VAC LS Ru_31a_5_VAC_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197136
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H23N5Ru
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 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: -1486.55801397 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4066 -0.0322 0.7717 5.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7362 -121.8083 -171.9038 4.2862 -0.7215 4.7531

JOB |

Energies

Energy Value Units
SCF Done: -1486.55801397 Eh
Zero-point correction 0.460595 Eh
Thermal correction to Energy 0.488041 Eh
Thermal correction to Enthalpy 0.488985 Eh
Thermal correction to Gibbs Free Energy 0.402112 Eh
Sum of electronic and zero-point Energies -1486.097419 Eh
Sum of electronic and thermal Energies -1486.069973 Eh
Sum of electronic and thermal Enthalpies -1486.069029 Eh
Sum of electronic and thermal Free Energies -1486.155901 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4066 -0.0322 0.7717 5.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7362 -121.8084 -171.9039 4.2862 -0.7215 4.7531

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