GENERAL INFO

Title: Ru_pbp_5_VAC_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198647
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C26H18N4O4Ru
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: -1615.70510858 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2521 0.4473 15.3739 15.9573

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5019 -280.1816 -165.6785 -3.8284 -4.9187 0.7434

JOB |

Energies

Energy Value Units
SCF Done: -1615.70510858 Eh
Zero-point correction 0.393164 Eh
Thermal correction to Energy 0.421556 Eh
Thermal correction to Enthalpy 0.422500 Eh
Thermal correction to Gibbs Free Energy 0.331924 Eh
Sum of electronic and zero-point Energies -1615.311944 Eh
Sum of electronic and thermal Energies -1615.283553 Eh
Sum of electronic and thermal Enthalpies -1615.282609 Eh
Sum of electronic and thermal Free Energies -1615.373185 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2521 0.4473 15.3739 15.9573

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5018 -280.1816 -165.6785 -3.8283 -4.9187 0.7434

Report data Creative Commons License
This HTML file Creative Commons License