GENERAL INFO

Title: //tpssh_molsimps Cr_31a_8_//tpssh_molsimps/Cr_31a_8_ oxo Cr_31a_8_O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197208
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H21CrN5O3
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 3

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: -1741.83972364 Eh

Spin

S^2

S**2 before annihilation = 2.0889

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2963 4.6737 -13.4813 14.6443

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7232 -196.2019 -231.0492 11.2457 2.3937 16.2108

JOB |

Energies

Energy Value Units
SCF Done: -1741.83972364 Eh
Zero-point correction 0.451098 Eh
Thermal correction to Energy 0.482351 Eh
Thermal correction to Enthalpy 0.483295 Eh
Thermal correction to Gibbs Free Energy 0.385126 Eh
Sum of electronic and zero-point Energies -1741.388626 Eh
Sum of electronic and thermal Energies -1741.357373 Eh
Sum of electronic and thermal Enthalpies -1741.356429 Eh
Sum of electronic and thermal Free Energies -1741.454597 Eh

Spin

S^2

S**2 before annihilation = 2.0889

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2963 4.6737 -13.4813 14.6443

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7232 -196.2019 -231.0493 11.2457 2.3937 16.2108

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