GENERAL INFO

Title: //ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Cr_oct_desorbed_1_//ht_paper_misc/mult_test_molsimps/Cr_oct_desorbed_1_ LS Cr_pbp_1_VAC_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195546
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 3

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: -1793.83395714 Eh

Spin

S^2

S**2 before annihilation = 2.5949

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 13.5816 0.9069 13.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9516 -167.1450 -292.6354 0.0015 -0.0120 5.6164

JOB |

Energies

Energy Value Units
SCF Done: -1793.83395714 Eh
Zero-point correction 0.413568 Eh
Thermal correction to Energy 0.444579 Eh
Thermal correction to Enthalpy 0.445523 Eh
Thermal correction to Gibbs Free Energy 0.348074 Eh
Sum of electronic and zero-point Energies -1793.420389 Eh
Sum of electronic and thermal Energies -1793.389378 Eh
Sum of electronic and thermal Enthalpies -1793.388434 Eh
Sum of electronic and thermal Free Energies -1793.485884 Eh

Spin

S^2

S**2 before annihilation = 2.5949

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 13.5816 0.9069 13.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9517 -167.1450 -292.6355 0.0015 -0.0120 5.6164

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