GENERAL INFO

Title: Co_31a_21_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198918
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H19CoN5O3
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: 1 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: -1570.55128570 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5999 16.6177 11.7000 21.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0316 -175.7594 -163.4424 12.1988 -12.3278 -9.3589

JOB |

Energies

Energy Value Units
SCF Done: -1570.55128570 Eh
Zero-point correction 0.395691 Eh
Thermal correction to Energy 0.422584 Eh
Thermal correction to Enthalpy 0.423528 Eh
Thermal correction to Gibbs Free Energy 0.338708 Eh
Sum of electronic and zero-point Energies -1570.155594 Eh
Sum of electronic and thermal Energies -1570.128702 Eh
Sum of electronic and thermal Enthalpies -1570.127758 Eh
Sum of electronic and thermal Free Energies -1570.212578 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5999 16.6177 11.7000 21.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0317 -175.7594 -163.4424 12.1988 -12.3278 -9.3589

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