GENERAL INFO

Title: //tpssh_molsimps Cr_31a_19//tpssh_molsimps/Cr_31a_19 VAC//tpssh_molsimps/Cr_31a_19/VAC HS Cr_31a_19_VAC_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197242
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C27H19CrN6O2
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 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: -1605.69494795 Eh

Spin

S^2

S**2 before annihilation = 6.0217

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2780 -0.2978 -16.4626 16.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9079 -127.1150 -211.5513 -25.3013 -0.1548 -14.7234

JOB |

Energies

Energy Value Units
SCF Done: -1605.69494795 Eh
Zero-point correction 0.412067 Eh
Thermal correction to Energy 0.441530 Eh
Thermal correction to Enthalpy 0.442474 Eh
Thermal correction to Gibbs Free Energy 0.346174 Eh
Sum of electronic and zero-point Energies -1605.282881 Eh
Sum of electronic and thermal Energies -1605.253418 Eh
Sum of electronic and thermal Enthalpies -1605.252474 Eh
Sum of electronic and thermal Free Energies -1605.348774 Eh

Spin

S^2

S**2 before annihilation = 6.0217

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2780 -0.2978 -16.4626 16.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9078 -127.1150 -211.5513 -25.3012 -0.1548 -14.7234

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