GENERAL INFO

Title: //tpssh_molsimps Cr_32a_31//tpssh_molsimps/Cr_32a_31 VAC//tpssh_molsimps/Cr_32a_31/VAC HS//tpssh_molsimps/Cr_32a_31/VAC/HS forw Cr_32a_31_VAC_HS-f_3e-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197178
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 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: -1356.23426413 Eh

Spin

S^2

S**2 before annihilation = 6.0227

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5593 0.9271 -1.5347 7.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3957 -86.2905 -138.3257 -3.1999 12.8043 9.4793

JOB |

Energies

Energy Value Units
SCF Done: -1356.23426413 Eh
Zero-point correction 0.367267 Eh
Thermal correction to Energy 0.391462 Eh
Thermal correction to Enthalpy 0.392406 Eh
Thermal correction to Gibbs Free Energy 0.310984 Eh
Sum of electronic and zero-point Energies -1355.866997 Eh
Sum of electronic and thermal Energies -1355.842802 Eh
Sum of electronic and thermal Enthalpies -1355.841858 Eh
Sum of electronic and thermal Free Energies -1355.923280 Eh

Spin

S^2

S**2 before annihilation = 6.0227

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5593 0.9271 -1.5347 7.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3957 -86.2905 -138.3257 -3.1999 12.8043 9.4793

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