GENERAL INFO

Title: //tpssh_molsimps Cr_32a_31//tpssh_molsimps/Cr_32a_31 oxo Cr_32a_31_O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197181
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H17CrN7O
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: -1431.42805196 Eh

Spin

S^2

S**2 before annihilation = 2.1275

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6211 -0.0500 3.8648 6.8217

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7569 -85.5761 -158.2751 1.0404 -31.1993 -0.4238

JOB |

Energies

Energy Value Units
SCF Done: -1431.42805196 Eh
Zero-point correction 0.371114 Eh
Thermal correction to Energy 0.396278 Eh
Thermal correction to Enthalpy 0.397222 Eh
Thermal correction to Gibbs Free Energy 0.313731 Eh
Sum of electronic and zero-point Energies -1431.056938 Eh
Sum of electronic and thermal Energies -1431.031774 Eh
Sum of electronic and thermal Enthalpies -1431.030830 Eh
Sum of electronic and thermal Free Energies -1431.114321 Eh

Spin

S^2

S**2 before annihilation = 2.1275

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6211 -0.0500 3.8648 6.8217

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7569 -85.5761 -158.2751 1.0404 -31.1993 -0.4238

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