GENERAL INFO

Title: //tpssh_molsimps Cr_3a1_5_//tpssh_molsimps/Cr_3a1_5_ OOH//tpssh_molsimps/Cr_3a1_5_/OOH HS Cr_3a1_5_OOH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197102
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H24CrN5O2
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: -1629.99473656 Eh

Spin

S^2

S**2 before annihilation = 3.7816

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2620 -0.5975 8.5052 9.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7135 -123.9603 -158.4946 11.7114 9.0555 -1.6225

JOB |

Energies

Energy Value Units
SCF Done: -1629.99473656 Eh
Zero-point correction 0.477376 Eh
Thermal correction to Energy 0.508657 Eh
Thermal correction to Enthalpy 0.509601 Eh
Thermal correction to Gibbs Free Energy 0.412873 Eh
Sum of electronic and zero-point Energies -1629.517360 Eh
Sum of electronic and thermal Energies -1629.486079 Eh
Sum of electronic and thermal Enthalpies -1629.485135 Eh
Sum of electronic and thermal Free Energies -1629.581863 Eh

Spin

S^2

S**2 before annihilation = 3.7816

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2620 -0.5975 8.5052 9.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7135 -123.9602 -158.4946 11.7114 9.0555 -1.6225

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