GENERAL INFO

Title: //tpssh_molsimps Cr_3a1_29//tpssh_molsimps/Cr_3a1_29 OOH//tpssh_molsimps/Cr_3a1_29/OOH HS Cr_3a1_29_OOH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197245
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H16CrN3O6
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: -1512.01541636 Eh

Spin

S^2

S**2 before annihilation = 3.7794

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8686 4.8836 2.4661 5.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8213 -163.4946 -224.1566 16.9061 -18.9609 11.0706

JOB |

Energies

Energy Value Units
SCF Done: -1512.01541636 Eh
Zero-point correction 0.341340 Eh
Thermal correction to Energy 0.368951 Eh
Thermal correction to Enthalpy 0.369895 Eh
Thermal correction to Gibbs Free Energy 0.279587 Eh
Sum of electronic and zero-point Energies -1511.674077 Eh
Sum of electronic and thermal Energies -1511.646465 Eh
Sum of electronic and thermal Enthalpies -1511.645521 Eh
Sum of electronic and thermal Free Energies -1511.735829 Eh

Spin

S^2

S**2 before annihilation = 3.7794

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8686 4.8836 2.4661 5.7813

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8213 -163.4946 -224.1566 16.9061 -18.9609 11.0706

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