GENERAL INFO

Title: //tpssh_molsimps Cr_31a_13//tpssh_molsimps/Cr_31a_13 OH//tpssh_molsimps/Cr_31a_13/OH HS Cr_31a_13_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197120
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H21CrN6O4
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: -1871.88971445 Eh

Spin

S^2

S**2 before annihilation = 3.7736

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8225 -5.5294 18.3335 19.1668

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4064 -222.6867 -235.6640 11.1301 3.4016 -20.7643

JOB |

Energies

Energy Value Units
SCF Done: -1871.88971445 Eh
Zero-point correction 0.458560 Eh
Thermal correction to Energy 0.492370 Eh
Thermal correction to Enthalpy 0.493314 Eh
Thermal correction to Gibbs Free Energy 0.389738 Eh
Sum of electronic and zero-point Energies -1871.431154 Eh
Sum of electronic and thermal Energies -1871.397345 Eh
Sum of electronic and thermal Enthalpies -1871.396401 Eh
Sum of electronic and thermal Free Energies -1871.499976 Eh

Spin

S^2

S**2 before annihilation = 3.7736

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8225 -5.5294 18.3335 19.1668

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4063 -222.6867 -235.6640 11.1301 3.4016 -20.7642

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