GENERAL INFO

Title: //tpssh_molsimps Ru_31a_27//tpssh_molsimps/Ru_31a_27 VAC//tpssh_molsimps/Ru_31a_27/VAC LS Ru_31a_27_VAC_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197234
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C20H14N4O4Ru
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: -1384.56514331 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9122 9.0745 -0.0433 11.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2912 -140.8900 -240.8338 -1.2818 6.4074 -6.6855

JOB |

Energies

Energy Value Units
SCF Done: -1384.56514331 Eh
Zero-point correction 0.311847 Eh
Thermal correction to Energy 0.335501 Eh
Thermal correction to Enthalpy 0.336446 Eh
Thermal correction to Gibbs Free Energy 0.256383 Eh
Sum of electronic and zero-point Energies -1384.253296 Eh
Sum of electronic and thermal Energies -1384.229642 Eh
Sum of electronic and thermal Enthalpies -1384.228698 Eh
Sum of electronic and thermal Free Energies -1384.308760 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9122 9.0745 -0.0433 11.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2911 -140.8900 -240.8338 -1.2818 6.4074 -6.6855

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