GENERAL INFO

Title: Cr_31a_2_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199074
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C32H25CrN6O
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: -1724.52239173 Eh

Spin

S^2

S**2 before annihilation = 3.7769

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4460 2.5573 0.2700 6.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4194 -163.9943 -139.7110 34.9077 -20.0017 20.4277

JOB |

Energies

Energy Value Units
SCF Done: -1724.52239173 Eh
Zero-point correction 0.507873 Eh
Thermal correction to Energy 0.540491 Eh
Thermal correction to Enthalpy 0.541435 Eh
Thermal correction to Gibbs Free Energy 0.441756 Eh
Sum of electronic and zero-point Energies -1724.014518 Eh
Sum of electronic and thermal Energies -1723.981901 Eh
Sum of electronic and thermal Enthalpies -1723.980956 Eh
Sum of electronic and thermal Free Energies -1724.080636 Eh

Spin

S^2

S**2 before annihilation = 3.7769

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4460 2.5573 0.2700 6.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4194 -163.9942 -139.7110 34.9077 -20.0017 20.4277

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