GENERAL INFO

Title: //tpssh_molsimps Cr_32a_31//tpssh_molsimps/Cr_32a_31 VAC//tpssh_molsimps/Cr_32a_31/VAC intmult Cr_32a_31_VAC_intmult
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197180
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 3

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: -1356.21475398 Eh

Spin

S^2

S**2 before annihilation = 2.4487

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8112 0.4862 -5.8179 12.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8296 -90.7249 -145.9979 -1.5495 27.0443 1.4005

JOB |

Energies

Energy Value Units
SCF Done: -1356.21475398 Eh
Zero-point correction 0.367293 Eh
Thermal correction to Energy 0.390751 Eh
Thermal correction to Enthalpy 0.391695 Eh
Thermal correction to Gibbs Free Energy 0.312547 Eh
Sum of electronic and zero-point Energies -1355.847461 Eh
Sum of electronic and thermal Energies -1355.824003 Eh
Sum of electronic and thermal Enthalpies -1355.823059 Eh
Sum of electronic and thermal Free Energies -1355.902207 Eh

Spin

S^2

S**2 before annihilation = 2.4487

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8112 0.4862 -5.8179 12.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8296 -90.7249 -145.9979 -1.5495 27.0443 1.4005

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