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_ OH//ht_paper_misc/mult_test_molsimps/Cr_oct_desorbed_1_/OH HS Cr_oct_desorbed_1_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195548
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H19CrN6O5
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 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: -1869.67422706 Eh

Spin

S^2

S**2 before annihilation = 3.7780

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4021 2.9320 23.3262 24.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0403 -260.1201 -213.0198 -23.4328 16.1872 27.3642

JOB |

Energies

Energy Value Units
SCF Done: -1869.67422706 Eh
Zero-point correction 0.428585 Eh
Thermal correction to Energy 0.461570 Eh
Thermal correction to Enthalpy 0.462514 Eh
Thermal correction to Gibbs Free Energy 0.361260 Eh
Sum of electronic and zero-point Energies -1869.245642 Eh
Sum of electronic and thermal Energies -1869.212657 Eh
Sum of electronic and thermal Enthalpies -1869.211713 Eh
Sum of electronic and thermal Free Energies -1869.312967 Eh

Spin

S^2

S**2 before annihilation = 3.7780

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4021 2.9320 23.3262 24.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0403 -260.1201 -213.0198 -23.4328 16.1872 27.3642

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