GENERAL INFO

Title: Co_3a1_1_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198867
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C31H24CoN7O
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: 2 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: -1799.21959135 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1080 7.3355 10.1372 12.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3052 -115.9774 -174.7147 4.3826 0.8264 -0.7847

JOB |

Energies

Energy Value Units
SCF Done: -1799.21959135 Eh
Zero-point correction 0.497815 Eh
Thermal correction to Energy 0.528991 Eh
Thermal correction to Enthalpy 0.529935 Eh
Thermal correction to Gibbs Free Energy 0.435435 Eh
Sum of electronic and zero-point Energies -1798.721776 Eh
Sum of electronic and thermal Energies -1798.690600 Eh
Sum of electronic and thermal Enthalpies -1798.689656 Eh
Sum of electronic and thermal Free Energies -1798.784156 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1080 7.3355 10.1372 12.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3053 -115.9775 -174.7148 4.3827 0.8264 -0.7847

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