GENERAL INFO

Title: Cr_32a_31_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199038
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H18CrN7O
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: 2 4

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: -1432.08235286 Eh

Spin

S^2

S**2 before annihilation = 3.7754

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8147 -2.0168 2.5935 6.6787

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6219 -89.7104 -153.3815 -2.0511 31.3945 4.4788

JOB |

Energies

Energy Value Units
SCF Done: -1432.08235286 Eh
Zero-point correction 0.381453 Eh
Thermal correction to Energy 0.407411 Eh
Thermal correction to Enthalpy 0.408355 Eh
Thermal correction to Gibbs Free Energy 0.322463 Eh
Sum of electronic and zero-point Energies -1431.700900 Eh
Sum of electronic and thermal Energies -1431.674942 Eh
Sum of electronic and thermal Enthalpies -1431.673998 Eh
Sum of electronic and thermal Free Energies -1431.759890 Eh

Spin

S^2

S**2 before annihilation = 3.7754

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8147 -2.0168 2.5935 6.6787

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6219 -89.7103 -153.3815 -2.0511 31.3945 4.4788

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