GENERAL INFO

Title: //tpssh_molsimps Ru_31a_16//tpssh_molsimps/Ru_31a_16 OH//tpssh_molsimps/Ru_31a_16/OH LS Ru_31a_16_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197041
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C32H23N4O4Ru
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: -1847.38832958 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4837 4.3530 14.2612 15.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3534 -219.1158 -267.4303 -0.8603 -8.6418 8.8927

JOB |

Energies

Energy Value Units
SCF Done: -1847.38832958 Eh
Zero-point correction 0.485367 Eh
Thermal correction to Energy 0.518600 Eh
Thermal correction to Enthalpy 0.519545 Eh
Thermal correction to Gibbs Free Energy 0.418875 Eh
Sum of electronic and zero-point Energies -1846.902962 Eh
Sum of electronic and thermal Energies -1846.869729 Eh
Sum of electronic and thermal Enthalpies -1846.868785 Eh
Sum of electronic and thermal Free Energies -1846.969455 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4837 4.3530 14.2612 15.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3534 -219.1157 -267.4303 -0.8603 -8.6418 8.8927

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