GENERAL INFO

Title: //tpssh_molsimps Cr_3a1_4_//tpssh_molsimps/Cr_3a1_4_ OOH//tpssh_molsimps/Cr_3a1_4_/OOH HS Cr_3a1_4_OOH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197070
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C33H26CrN5O2
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: -1783.65538848 Eh

Spin

S^2

S**2 before annihilation = 3.7814

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2294 -0.2876 9.3208 9.5880

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7796 -142.3847 -163.1765 16.5049 4.1634 3.0147

JOB |

Energies

Energy Value Units
SCF Done: -1783.65538848 Eh
Zero-point correction 0.524543 Eh
Thermal correction to Energy 0.558284 Eh
Thermal correction to Enthalpy 0.559228 Eh
Thermal correction to Gibbs Free Energy 0.456879 Eh
Sum of electronic and zero-point Energies -1783.130845 Eh
Sum of electronic and thermal Energies -1783.097104 Eh
Sum of electronic and thermal Enthalpies -1783.096160 Eh
Sum of electronic and thermal Free Energies -1783.198509 Eh

Spin

S^2

S**2 before annihilation = 3.7814

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2294 -0.2876 9.3208 9.5880

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7796 -142.3847 -163.1765 16.5049 4.1634 3.0147

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