GENERAL INFO

Title: //ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Cr_32a_31//ht_paper_misc/mult_test_molsimps/Cr_32a_31 VAC//ht_paper_misc/mult_test_molsimps/Cr_32a_31/VAC LS Cr_32a_31_VAC_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195553
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H17CrN7
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: 2 1

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: -1356.17198023 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0237 -0.0035 -4.1371 8.1516

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1708 -97.2398 -135.1458 0.0189 16.8651 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1356.17198023 Eh
Zero-point correction 0.367860 Eh
Thermal correction to Energy 0.391414 Eh
Thermal correction to Enthalpy 0.392358 Eh
Thermal correction to Gibbs Free Energy 0.314406 Eh
Sum of electronic and zero-point Energies -1355.804120 Eh
Sum of electronic and thermal Energies -1355.780566 Eh
Sum of electronic and thermal Enthalpies -1355.779622 Eh
Sum of electronic and thermal Free Energies -1355.857574 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0237 -0.0035 -4.1371 8.1516

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1708 -97.2399 -135.1458 0.0189 16.8651 0.0021

Report data Creative Commons License
This HTML file Creative Commons License