GENERAL INFO

Title: //tpssh_molsimps Cr_31a_19//tpssh_molsimps/Cr_31a_19 oxo Cr_31a_19_O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197243
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C27H19CrN6O3
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: 1 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: -1680.88990182 Eh

Spin

S^2

S**2 before annihilation = 2.1153

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6949 12.3854 11.1190 18.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2736 -174.2784 -192.2424 32.1922 0.2820 -10.5973

JOB |

Energies

Energy Value Units
SCF Done: -1680.88990182 Eh
Zero-point correction 0.417195 Eh
Thermal correction to Energy 0.446919 Eh
Thermal correction to Enthalpy 0.447863 Eh
Thermal correction to Gibbs Free Energy 0.353860 Eh
Sum of electronic and zero-point Energies -1680.472707 Eh
Sum of electronic and thermal Energies -1680.442983 Eh
Sum of electronic and thermal Enthalpies -1680.442039 Eh
Sum of electronic and thermal Free Energies -1680.536042 Eh

Spin

S^2

S**2 before annihilation = 2.1153

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6949 12.3854 11.1190 18.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2737 -174.2784 -192.2424 32.1922 0.2820 -10.5973

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