GENERAL INFO

Title: //ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Cr_oct_desorbed_1_ Cr_pbp_1_VAC_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195545
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H18CrN6O4
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 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: -1793.82913660 Eh

Spin

S^2

S**2 before annihilation = 6.0175

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 14.3014 0.0058 14.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5972 -150.6120 -305.3537 0.0034 3.5089 -0.0065

JOB |

Energies

Energy Value Units
SCF Done: -1793.82913660 Eh
Zero-point correction 0.413087 Eh
Thermal correction to Energy 0.445231 Eh
Thermal correction to Enthalpy 0.446175 Eh
Thermal correction to Gibbs Free Energy 0.343694 Eh
Sum of electronic and zero-point Energies -1793.416050 Eh
Sum of electronic and thermal Energies -1793.383905 Eh
Sum of electronic and thermal Enthalpies -1793.382961 Eh
Sum of electronic and thermal Free Energies -1793.485442 Eh

Spin

S^2

S**2 before annihilation = 6.0175

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 14.3014 0.0058 14.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5972 -150.6120 -305.3537 0.0034 3.5089 -0.0065

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