GENERAL INFO

Title: //tpssh_molsimps Cr_31a_19//tpssh_molsimps/Cr_31a_19 OOH//tpssh_molsimps/Cr_31a_19/OOH HS Cr_31a_19_OOH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197240
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C27H20CrN6O4
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 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: -1756.68059353 Eh

Spin

S^2

S**2 before annihilation = 3.7836

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4683 11.1183 -13.2187 18.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8441 -168.8309 -206.0537 -30.1803 0.9208 7.9002

JOB |

Energies

Energy Value Units
SCF Done: -1756.68059353 Eh
Zero-point correction 0.430780 Eh
Thermal correction to Energy 0.462691 Eh
Thermal correction to Enthalpy 0.463635 Eh
Thermal correction to Gibbs Free Energy 0.364409 Eh
Sum of electronic and zero-point Energies -1756.249813 Eh
Sum of electronic and thermal Energies -1756.217903 Eh
Sum of electronic and thermal Enthalpies -1756.216959 Eh
Sum of electronic and thermal Free Energies -1756.316185 Eh

Spin

S^2

S**2 before annihilation = 3.7836

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4683 11.1183 -13.2187 18.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8441 -168.8309 -206.0537 -30.1803 0.9208 7.9002

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