GENERAL INFO

Title: Co_3a1_11_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198865
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C27H21CoN4O3
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: -1631.48698211 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7747 3.3072 -7.6696 9.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4502 -182.5235 -196.1901 -9.7282 3.6205 -19.1785

JOB |

Energies

Energy Value Units
SCF Done: -1631.48698211 Eh
Zero-point correction 0.428893 Eh
Thermal correction to Energy 0.457479 Eh
Thermal correction to Enthalpy 0.458423 Eh
Thermal correction to Gibbs Free Energy 0.370276 Eh
Sum of electronic and zero-point Energies -1631.058089 Eh
Sum of electronic and thermal Energies -1631.029503 Eh
Sum of electronic and thermal Enthalpies -1631.028559 Eh
Sum of electronic and thermal Free Energies -1631.116706 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7747 3.3072 -7.6696 9.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4502 -182.5235 -196.1901 -9.7282 3.6205 -19.1785

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