GENERAL INFO

Title: //tpssh_molsimps Ru_3a1_13//tpssh_molsimps/Ru_3a1_13 VAC//tpssh_molsimps/Ru_3a1_13/VAC LS Ru_3a1_13_VAC_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197215
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H20N6O3Ru
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 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: -1803.57160548 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5396 7.3536 -11.5939 13.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4078 -187.3352 -272.4246 -5.5025 -27.6916 -14.6597

JOB |

Energies

Energy Value Units
SCF Done: -1803.57160548 Eh
Zero-point correction 0.445976 Eh
Thermal correction to Energy 0.477182 Eh
Thermal correction to Enthalpy 0.478127 Eh
Thermal correction to Gibbs Free Energy 0.381465 Eh
Sum of electronic and zero-point Energies -1803.125630 Eh
Sum of electronic and thermal Energies -1803.094423 Eh
Sum of electronic and thermal Enthalpies -1803.093479 Eh
Sum of electronic and thermal Free Energies -1803.190140 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5396 7.3536 -11.5939 13.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4079 -187.3352 -272.4246 -5.5025 -27.6915 -14.6597

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