GENERAL INFO

Title: //tpssh_molsimps Ru_31a_21//tpssh_molsimps/Ru_31a_21 VAC//tpssh_molsimps/Ru_31a_21/VAC LS Ru_31a_21_VAC_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197108
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H18N5O2Ru
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: 1 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: -1443.57015405 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4751 16.3934 8.5778 18.5081

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5426 -191.7259 -157.6645 23.1082 -4.2560 -17.5419

JOB |

Energies

Energy Value Units
SCF Done: -1443.57015405 Eh
Zero-point correction 0.379409 Eh
Thermal correction to Energy 0.405068 Eh
Thermal correction to Enthalpy 0.406012 Eh
Thermal correction to Gibbs Free Energy 0.321563 Eh
Sum of electronic and zero-point Energies -1443.190745 Eh
Sum of electronic and thermal Energies -1443.165086 Eh
Sum of electronic and thermal Enthalpies -1443.164142 Eh
Sum of electronic and thermal Free Energies -1443.248591 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4751 16.3934 8.5778 18.5081

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5426 -191.7260 -157.6645 23.1083 -4.2560 -17.5420

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