GENERAL INFO

Title: Ru_pbp_4_VAC_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198650
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H20N4O4Ru
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: -1769.36568805 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 14.8174 -0.0005 14.8174

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9822 -166.9158 -304.1148 0.0001 -2.5908 -0.0085

JOB |

Energies

Energy Value Units
SCF Done: -1769.36568805 Eh
Zero-point correction 0.439819 Eh
Thermal correction to Energy 0.470803 Eh
Thermal correction to Enthalpy 0.471747 Eh
Thermal correction to Gibbs Free Energy 0.375183 Eh
Sum of electronic and zero-point Energies -1768.925869 Eh
Sum of electronic and thermal Energies -1768.894885 Eh
Sum of electronic and thermal Enthalpies -1768.893941 Eh
Sum of electronic and thermal Free Energies -1768.990505 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 14.8173 -0.0005 14.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9821 -166.9158 -304.1148 0.0001 -2.5908 -0.0085

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