GENERAL INFO

Title: Co_31a_15_O_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198937
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C27H19CoN5O4
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 6

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: -1760.20223316 Eh

Spin

S^2

S**2 before annihilation = 8.7924

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1960 16.8820 15.7969 24.8819

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1826 -208.1546 -215.2824 8.7643 -10.5298 -4.7473

JOB |

Energies

Energy Value Units
SCF Done: -1760.20223316 Eh
Zero-point correction 0.412258 Eh
Thermal correction to Energy 0.443698 Eh
Thermal correction to Enthalpy 0.444642 Eh
Thermal correction to Gibbs Free Energy 0.344982 Eh
Sum of electronic and zero-point Energies -1759.789975 Eh
Sum of electronic and thermal Energies -1759.758536 Eh
Sum of electronic and thermal Enthalpies -1759.757591 Eh
Sum of electronic and thermal Free Energies -1759.857251 Eh

Spin

S^2

S**2 before annihilation = 8.7924

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1960 16.8820 15.7969 24.8819

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1826 -208.1546 -215.2823 8.7643 -10.5298 -4.7473

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