GENERAL INFO

Title: Co_3a1_27_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198841
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C20H15CoN4O5
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: -1511.55508400 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3919 9.5323 0.9556 10.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6457 -150.1762 -221.9592 -5.8962 21.4271 4.6521

JOB |

Energies

Energy Value Units
SCF Done: -1511.55508400 Eh
Zero-point correction 0.327741 Eh
Thermal correction to Energy 0.352540 Eh
Thermal correction to Enthalpy 0.353484 Eh
Thermal correction to Gibbs Free Energy 0.273294 Eh
Sum of electronic and zero-point Energies -1511.227343 Eh
Sum of electronic and thermal Energies -1511.202544 Eh
Sum of electronic and thermal Enthalpies -1511.201600 Eh
Sum of electronic and thermal Free Energies -1511.281790 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3919 9.5323 0.9556 10.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6458 -150.1762 -221.9592 -5.8962 21.4271 4.6521

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