GENERAL INFO

Title: Ru-1-VAC-freq-dispf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193632
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 30 H 20 N 4 O 4 Ru 1
Calculation type: Geometry optimization Minimum
Method(s): RTPSSh
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: -1769.36475680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1714 5.7820 14.4101 15.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7243 -268.1868 -208.0416 -9.8204 7.8678 39.1324

JOB |

Energies

Energy Value Units
SCF Done: -1769.36475680 Eh
Zero-point correction 0.440707 Eh
Thermal correction to Energy 0.471443 Eh
Thermal correction to Enthalpy 0.472387 Eh
Thermal correction to Gibbs Free Energy 0.376364 Eh
Sum of electronic and zero-point Energies -1768.924049 Eh
Sum of electronic and thermal Energies -1768.893314 Eh
Sum of electronic and thermal Enthalpies -1768.892370 Eh
Sum of electronic and thermal Free Energies -1768.988392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1713 5.7820 14.4101 15.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7240 -268.1867 -208.0414 -9.8205 7.8677 39.1324

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