GENERAL INFO

Title: //tpssh_molsimps Cr_32a_31//tpssh_molsimps/Cr_32a_31 OOH//tpssh_molsimps/Cr_32a_31/OOH HS Cr_32a_31_OOH_HSb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197176
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H18CrN7O2
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: -1507.21758516 Eh

Spin

S^2

S**2 before annihilation = 3.7822

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0226 1.1096 4.5336 5.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4780 -94.6244 -160.1487 1.8729 -40.1858 -0.7693

JOB |

Energies

Energy Value Units
SCF Done: -1507.21758516 Eh
Zero-point correction 0.385669 Eh
Thermal correction to Energy 0.412612 Eh
Thermal correction to Enthalpy 0.413556 Eh
Thermal correction to Gibbs Free Energy 0.326539 Eh
Sum of electronic and zero-point Energies -1506.831916 Eh
Sum of electronic and thermal Energies -1506.804974 Eh
Sum of electronic and thermal Enthalpies -1506.804029 Eh
Sum of electronic and thermal Free Energies -1506.891046 Eh

Spin

S^2

S**2 before annihilation = 3.7822

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0226 1.1096 4.5336 5.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4780 -94.6243 -160.1487 1.8729 -40.1858 -0.7693

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