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_ HS Cr_pbp_1_VAC_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195547
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: -1793.81762339 Eh

Spin

S^2

S**2 before annihilation = 6.0290

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 13.8047 0.8647 13.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7921 -179.5294 -293.5534 -0.0000 0.0003 6.5731

JOB |

Energies

Energy Value Units
SCF Done: -1793.81762339 Eh
Zero-point correction 0.412312 Eh
Thermal correction to Energy 0.443634 Eh
Thermal correction to Enthalpy 0.444578 Eh
Thermal correction to Gibbs Free Energy 0.345270 Eh
Sum of electronic and zero-point Energies -1793.405311 Eh
Sum of electronic and thermal Energies -1793.373990 Eh
Sum of electronic and thermal Enthalpies -1793.373046 Eh
Sum of electronic and thermal Free Energies -1793.472354 Eh

Spin

S^2

S**2 before annihilation = 6.0290

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 13.8047 0.8647 13.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7921 -179.5294 -293.5534 -0.0000 0.0003 6.5730

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