GENERAL INFO

Title: Ru_31a_23_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198766
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H20N4O3Ru
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 2

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: -1503.38735999 Eh

Spin

S^2

S**2 before annihilation = 0.7563

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8788 15.1148 9.4976 18.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1488 -183.3712 -177.2207 -10.6130 4.5208 -15.6337

JOB |

Energies

Energy Value Units
SCF Done: -1503.38735999 Eh
Zero-point correction 0.406551 Eh
Thermal correction to Energy 0.434048 Eh
Thermal correction to Enthalpy 0.434992 Eh
Thermal correction to Gibbs Free Energy 0.347680 Eh
Sum of electronic and zero-point Energies -1502.980809 Eh
Sum of electronic and thermal Energies -1502.953312 Eh
Sum of electronic and thermal Enthalpies -1502.952368 Eh
Sum of electronic and thermal Free Energies -1503.039680 Eh

Spin

S^2

S**2 before annihilation = 0.7563

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8788 15.1148 9.4976 18.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1488 -183.3712 -177.2207 -10.6129 4.5208 -15.6337

Report data Creative Commons License
This HTML file Creative Commons License