GENERAL INFO

Title: Ru_pbp_3_VAC_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198655
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H17N5O4Ru
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: -1631.71614950 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6917 0.3768 18.6202 18.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0970 -277.3308 -166.9531 -1.9029 1.2669 0.9442

JOB |

Energies

Energy Value Units
SCF Done: -1631.71614950 Eh
Zero-point correction 0.380579 Eh
Thermal correction to Energy 0.408951 Eh
Thermal correction to Enthalpy 0.409895 Eh
Thermal correction to Gibbs Free Energy 0.319013 Eh
Sum of electronic and zero-point Energies -1631.335570 Eh
Sum of electronic and thermal Energies -1631.307198 Eh
Sum of electronic and thermal Enthalpies -1631.306254 Eh
Sum of electronic and thermal Free Energies -1631.397136 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6917 0.3768 18.6202 18.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0970 -277.3309 -166.9531 -1.9029 1.2669 0.9442

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