GENERAL INFO

Title: Co_31a_14_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198938
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C31H22CoN5O4
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: -1914.55051347 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7095 11.8547 13.0469 17.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2998 -218.9996 -250.4546 -4.5403 10.3794 -26.3733

JOB |

Energies

Energy Value Units
SCF Done: -1914.55051347 Eh
Zero-point correction 0.473971 Eh
Thermal correction to Energy 0.506595 Eh
Thermal correction to Enthalpy 0.507539 Eh
Thermal correction to Gibbs Free Energy 0.409933 Eh
Sum of electronic and zero-point Energies -1914.076542 Eh
Sum of electronic and thermal Energies -1914.043918 Eh
Sum of electronic and thermal Enthalpies -1914.042974 Eh
Sum of electronic and thermal Free Energies -1914.140580 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7094 11.8547 13.0469 17.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2997 -218.9997 -250.4546 -4.5403 10.3794 -26.3733

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