GENERAL INFO

Title: //tpssh_molsimps Cr_3a1_8_//tpssh_molsimps/Cr_3a1_8_ OH//tpssh_molsimps/Cr_3a1_8_/OH HS Cr_3a1_8_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197069
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H22CrN5O3
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: -1742.49229147 Eh

Spin

S^2

S**2 before annihilation = 3.7755

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1514 7.9871 5.6049 10.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3631 -186.6341 -234.8792 3.6996 0.5595 14.2329

JOB |

Energies

Energy Value Units
SCF Done: -1742.49229147 Eh
Zero-point correction 0.461447 Eh
Thermal correction to Energy 0.493210 Eh
Thermal correction to Enthalpy 0.494154 Eh
Thermal correction to Gibbs Free Energy 0.395945 Eh
Sum of electronic and zero-point Energies -1742.030845 Eh
Sum of electronic and thermal Energies -1741.999081 Eh
Sum of electronic and thermal Enthalpies -1741.998137 Eh
Sum of electronic and thermal Free Energies -1742.096346 Eh

Spin

S^2

S**2 before annihilation = 3.7755

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1514 7.9871 5.6049 10.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3631 -186.6340 -234.8791 3.6997 0.5595 14.2329

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