GENERAL INFO

Title: Co_3a1_8_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198823
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H22CoN5O3
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: -1801.15686602 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3217 7.0755 7.4975 11.1782

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6078 -185.3130 -231.4357 4.3051 1.5222 14.8225

JOB |

Energies

Energy Value Units
SCF Done: -1801.15686602 Eh
Zero-point correction 0.463414 Eh
Thermal correction to Energy 0.494309 Eh
Thermal correction to Enthalpy 0.495254 Eh
Thermal correction to Gibbs Free Energy 0.401905 Eh
Sum of electronic and zero-point Energies -1800.693452 Eh
Sum of electronic and thermal Energies -1800.662557 Eh
Sum of electronic and thermal Enthalpies -1800.661612 Eh
Sum of electronic and thermal Free Energies -1800.754961 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3217 7.0755 7.4975 11.1782

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6078 -185.3130 -231.4357 4.3050 1.5222 14.8225

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