GENERAL INFO

Title: Co_3a1_23_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198851
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H19CoN4O3
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: -1553.87209936 Eh

Spin

S^2

S**2 before annihilation = 0.7571

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1096 16.0890 2.1537 17.7212

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0202 -152.4169 -167.0926 6.1981 1.8876 22.1123

JOB |

Energies

Energy Value Units
SCF Done: -1553.87209936 Eh
Zero-point correction 0.396682 Eh
Thermal correction to Energy 0.423087 Eh
Thermal correction to Enthalpy 0.424031 Eh
Thermal correction to Gibbs Free Energy 0.339567 Eh
Sum of electronic and zero-point Energies -1553.475417 Eh
Sum of electronic and thermal Energies -1553.449012 Eh
Sum of electronic and thermal Enthalpies -1553.448068 Eh
Sum of electronic and thermal Free Energies -1553.532532 Eh

Spin

S^2

S**2 before annihilation = 0.7571

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1096 16.0890 2.1537 17.7212

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0202 -152.4169 -167.0926 6.1981 1.8876 22.1123

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