GENERAL INFO

Title: Ru_pbp_2_VAC_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198658
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H19N5O4Ru
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: -1785.37694567 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0623 17.2117 -0.0496 17.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5679 -166.3114 -301.7521 -2.1299 1.6336 0.7579

JOB |

Energies

Energy Value Units
SCF Done: -1785.37694567 Eh
Zero-point correction 0.427406 Eh
Thermal correction to Energy 0.458310 Eh
Thermal correction to Enthalpy 0.459254 Eh
Thermal correction to Gibbs Free Energy 0.362621 Eh
Sum of electronic and zero-point Energies -1784.949539 Eh
Sum of electronic and thermal Energies -1784.918636 Eh
Sum of electronic and thermal Enthalpies -1784.917692 Eh
Sum of electronic and thermal Free Energies -1785.014325 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0623 17.2117 -0.0496 17.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5680 -166.3113 -301.7522 -2.1299 1.6336 0.7578

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