GENERAL INFO

Title: Co_31a_14_O_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198940
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C31H21CoN5O4
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: -1913.86314914 Eh

Spin

S^2

S**2 before annihilation = 8.7927

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1492 2.5718 24.0511 25.2226

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8894 -215.4461 -250.1796 -1.0777 -0.4502 -18.3856

JOB |

Energies

Energy Value Units
SCF Done: -1913.86314914 Eh
Zero-point correction 0.459022 Eh
Thermal correction to Energy 0.493068 Eh
Thermal correction to Enthalpy 0.494012 Eh
Thermal correction to Gibbs Free Energy 0.388591 Eh
Sum of electronic and zero-point Energies -1913.404127 Eh
Sum of electronic and thermal Energies -1913.370081 Eh
Sum of electronic and thermal Enthalpies -1913.369137 Eh
Sum of electronic and thermal Free Energies -1913.474558 Eh

Spin

S^2

S**2 before annihilation = 8.7927

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1492 2.5718 24.0511 25.2226

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8894 -215.4461 -250.1796 -1.0777 -0.4502 -18.3856

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