GENERAL INFO

Title: Co_3a1_2_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198859
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C32H25CoN6O
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: -1783.21324092 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9798 1.1494 11.2580 12.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7561 -136.7675 -159.0587 -6.9344 -4.6120 -0.6348

JOB |

Energies

Energy Value Units
SCF Done: -1783.21324092 Eh
Zero-point correction 0.510601 Eh
Thermal correction to Energy 0.541744 Eh
Thermal correction to Enthalpy 0.542688 Eh
Thermal correction to Gibbs Free Energy 0.448727 Eh
Sum of electronic and zero-point Energies -1782.702639 Eh
Sum of electronic and thermal Energies -1782.671497 Eh
Sum of electronic and thermal Enthalpies -1782.670552 Eh
Sum of electronic and thermal Free Energies -1782.764514 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9798 1.1494 11.2580 12.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7561 -136.7674 -159.0587 -6.9344 -4.6121 -0.6348

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