GENERAL INFO

Title: //tpssh_molsimps Cr_31a_8_//tpssh_molsimps/Cr_31a_8_ OOH//tpssh_molsimps/Cr_31a_8_/OOH HS Cr_31a_8_OOH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197205
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H22CrN5O4
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: 0 4

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: -1817.63277281 Eh

Spin

S^2

S**2 before annihilation = 3.7793

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5409 11.6276 9.7821 15.8591

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7005 -219.7970 -225.4760 -13.3121 9.7711 -20.3169

JOB |

Energies

Energy Value Units
SCF Done: -1817.63277281 Eh
Zero-point correction 0.464820 Eh
Thermal correction to Energy 0.497959 Eh
Thermal correction to Enthalpy 0.498903 Eh
Thermal correction to Gibbs Free Energy 0.396470 Eh
Sum of electronic and zero-point Energies -1817.167953 Eh
Sum of electronic and thermal Energies -1817.134814 Eh
Sum of electronic and thermal Enthalpies -1817.133870 Eh
Sum of electronic and thermal Free Energies -1817.236303 Eh

Spin

S^2

S**2 before annihilation = 3.7793

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5409 11.6276 9.7821 15.8591

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7005 -219.7971 -225.4760 -13.3121 9.7711 -20.3169

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