GENERAL INFO

Title: Co_31a_29_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198903
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H16CoN3O5
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: -1495.54959195 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8072 10.1108 -4.3442 11.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1084 -151.6441 -221.8294 3.3213 5.2281 -10.5090

JOB |

Energies

Energy Value Units
SCF Done: -1495.54959195 Eh
Zero-point correction 0.339792 Eh
Thermal correction to Energy 0.365050 Eh
Thermal correction to Enthalpy 0.365994 Eh
Thermal correction to Gibbs Free Energy 0.284544 Eh
Sum of electronic and zero-point Energies -1495.209800 Eh
Sum of electronic and thermal Energies -1495.184542 Eh
Sum of electronic and thermal Enthalpies -1495.183598 Eh
Sum of electronic and thermal Free Energies -1495.265048 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8072 10.1108 -4.3442 11.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1084 -151.6441 -221.8294 3.3213 5.2281 -10.5090

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