GENERAL INFO

Title: //ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Cr_31a_1_//ht_paper_misc/mult_test_molsimps/Cr_31a_1_ VAC//ht_paper_misc/mult_test_molsimps/Cr_31a_1_/VAC HS//ht_paper_misc/mult_test_molsimps/Cr_31a_1_/VAC/HS back//ht_paper_misc/mult_test_molsimps/Cr_31a_1_/VAC/HS/back forw Cr_31a_1_VAC_HS-b_3e-1-f_3e-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195557
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C31H23CrN7
Calculation type: Geometry optimization TS
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: -1664.68494054 Eh

Spin

S^2

S**2 before annihilation = 6.0224

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2803 -0.4410 -0.5555 0.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8305 -130.4453 -134.7140 -29.2071 8.5692 4.6038

JOB |

Energies

Energy Value Units
SCF Done: -1664.68494054 Eh
Zero-point correction 0.479730 Eh
Thermal correction to Energy 0.510320 Eh
Thermal correction to Enthalpy 0.511265 Eh
Thermal correction to Gibbs Free Energy 0.413952 Eh
Sum of electronic and zero-point Energies -1664.205210 Eh
Sum of electronic and thermal Energies -1664.174620 Eh
Sum of electronic and thermal Enthalpies -1664.173676 Eh
Sum of electronic and thermal Free Energies -1664.270988 Eh

Spin

S^2

S**2 before annihilation = 6.0224

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2803 -0.4410 -0.5555 0.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8306 -130.4453 -134.7140 -29.2070 8.5692 4.6038

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