GENERAL INFO

Title: //tpssh_molsimps Cr_3a1_4_//tpssh_molsimps/Cr_3a1_4_ OH//tpssh_molsimps/Cr_3a1_4_/OH HS Cr_3a1_4_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197072
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C33H26CrN5O
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: -1708.51953022 Eh

Spin

S^2

S**2 before annihilation = 3.7747

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8944 -4.4372 7.5902 8.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4845 -117.0200 -172.7154 0.4951 -4.1192 -1.5955

JOB |

Energies

Energy Value Units
SCF Done: -1708.51953022 Eh
Zero-point correction 0.520592 Eh
Thermal correction to Energy 0.553065 Eh
Thermal correction to Enthalpy 0.554009 Eh
Thermal correction to Gibbs Free Energy 0.454574 Eh
Sum of electronic and zero-point Energies -1707.998938 Eh
Sum of electronic and thermal Energies -1707.966465 Eh
Sum of electronic and thermal Enthalpies -1707.965521 Eh
Sum of electronic and thermal Free Energies -1708.064956 Eh

Spin

S^2

S**2 before annihilation = 3.7747

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8944 -4.4372 7.5902 8.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4846 -117.0200 -172.7155 0.4951 -4.1192 -1.5955

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