GENERAL INFO

Title: //tpssh_molsimps Cr_3a1_13//tpssh_molsimps/Cr_3a1_13 OOH//tpssh_molsimps/Cr_3a1_13/OOH HS Cr_3a1_13_OOH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197081
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H21CrN6O5
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: -1947.03085343 Eh

Spin

S^2

S**2 before annihilation = 3.7789

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2712 19.6999 6.7941 20.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7175 -219.7375 -252.0012 7.2533 -5.6512 23.9932

JOB |

Energies

Energy Value Units
SCF Done: -1947.03085343 Eh
Zero-point correction 0.463459 Eh
Thermal correction to Energy 0.497878 Eh
Thermal correction to Enthalpy 0.498822 Eh
Thermal correction to Gibbs Free Energy 0.394358 Eh
Sum of electronic and zero-point Energies -1946.567395 Eh
Sum of electronic and thermal Energies -1946.532975 Eh
Sum of electronic and thermal Enthalpies -1946.532031 Eh
Sum of electronic and thermal Free Energies -1946.636495 Eh

Spin

S^2

S**2 before annihilation = 3.7789

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2712 19.6999 6.7941 20.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7175 -219.7376 -252.0012 7.2533 -5.6512 23.9932

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