GENERAL INFO

Title: //tpssh_molsimps Cr_3a1_9_//tpssh_molsimps/Cr_3a1_9_ OOH//tpssh_molsimps/Cr_3a1_9_/OOH HS Cr_3a1_9_OOH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197194
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C26H20CrN5O4
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 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: -1663.97262273 Eh

Spin

S^2

S**2 before annihilation = 3.7793

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6704 9.9520 -9.9022 14.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2285 -189.6208 -218.8827 14.0332 -3.6252 -11.4410

JOB |

Energies

Energy Value Units
SCF Done: -1663.97262273 Eh
Zero-point correction 0.418806 Eh
Thermal correction to Energy 0.448973 Eh
Thermal correction to Enthalpy 0.449917 Eh
Thermal correction to Gibbs Free Energy 0.355159 Eh
Sum of electronic and zero-point Energies -1663.553816 Eh
Sum of electronic and thermal Energies -1663.523650 Eh
Sum of electronic and thermal Enthalpies -1663.522706 Eh
Sum of electronic and thermal Free Energies -1663.617464 Eh

Spin

S^2

S**2 before annihilation = 3.7793

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6704 9.9520 -9.9022 14.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2284 -189.6207 -218.8827 14.0333 -3.6252 -11.4410

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