GENERAL INFO

Title: //tpssh_molsimps Cr_3a1_4_//tpssh_molsimps/Cr_3a1_4_ VAC//tpssh_molsimps/Cr_3a1_4_/VAC HS//tpssh_molsimps/Cr_3a1_4_/VAC/HS forw Cr_3a1_4_VAC_HS-continue-f_3e-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197071
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C33H25CrN5
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 5

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: -1632.65721411 Eh

Spin

S^2

S**2 before annihilation = 6.0202

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1340 1.8917 1.4892 2.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9798 -117.8802 -165.4826 1.0180 -3.6046 -0.1811

JOB |

Energies

Energy Value Units
SCF Done: -1632.65721411 Eh
Zero-point correction 0.504904 Eh
Thermal correction to Energy 0.536519 Eh
Thermal correction to Enthalpy 0.537463 Eh
Thermal correction to Gibbs Free Energy 0.437192 Eh
Sum of electronic and zero-point Energies -1632.152311 Eh
Sum of electronic and thermal Energies -1632.120695 Eh
Sum of electronic and thermal Enthalpies -1632.119751 Eh
Sum of electronic and thermal Free Energies -1632.220022 Eh

Spin

S^2

S**2 before annihilation = 6.0202

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1340 1.8917 1.4892 2.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9798 -117.8802 -165.4826 1.0180 -3.6046 -0.1811

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