GENERAL INFO

Title: //tpssh_molsimps Ru_3a1_14//tpssh_molsimps/Ru_3a1_14 VAC//tpssh_molsimps/Ru_3a1_14/VAC LS Ru_3a1_14_VAC_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197187
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C31H21N5O3Ru
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: -1787.55914131 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8078 10.6510 2.2235 11.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4122 -244.1371 -214.3120 -19.3502 16.0717 39.0312

JOB |

Energies

Energy Value Units
SCF Done: -1787.55914131 Eh
Zero-point correction 0.458450 Eh
Thermal correction to Energy 0.489730 Eh
Thermal correction to Enthalpy 0.490674 Eh
Thermal correction to Gibbs Free Energy 0.394191 Eh
Sum of electronic and zero-point Energies -1787.100691 Eh
Sum of electronic and thermal Energies -1787.069411 Eh
Sum of electronic and thermal Enthalpies -1787.068467 Eh
Sum of electronic and thermal Free Energies -1787.164950 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8078 10.6510 2.2235 11.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4123 -244.1372 -214.3121 -19.3503 16.0717 39.0313

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