GENERAL INFO

Title: Co_31a_13_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198941
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H21CoN6O4
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: -1930.55715245 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3900 4.8144 -18.8526 19.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0996 -211.1135 -240.9111 -1.5491 -9.3469 -22.5512

JOB |

Energies

Energy Value Units
SCF Done: -1930.55715245 Eh
Zero-point correction 0.461092 Eh
Thermal correction to Energy 0.493777 Eh
Thermal correction to Enthalpy 0.494722 Eh
Thermal correction to Gibbs Free Energy 0.396798 Eh
Sum of electronic and zero-point Energies -1930.096061 Eh
Sum of electronic and thermal Energies -1930.063375 Eh
Sum of electronic and thermal Enthalpies -1930.062431 Eh
Sum of electronic and thermal Free Energies -1930.160354 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3900 4.8144 -18.8526 19.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0996 -211.1135 -240.9111 -1.5491 -9.3469 -22.5512

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