GENERAL INFO

Title: Cr_3a1_29_oxo_HSb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198986
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H15CrN3O5
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 3

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: -1436.22902952 Eh

Spin

S^2

S**2 before annihilation = 2.0738

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0449 6.9500 2.2600 7.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6250 -156.6449 -214.4962 -6.4298 17.8002 7.1627

JOB |

Energies

Energy Value Units
SCF Done: -1436.22902952 Eh
Zero-point correction 0.327970 Eh
Thermal correction to Energy 0.353177 Eh
Thermal correction to Enthalpy 0.354122 Eh
Thermal correction to Gibbs Free Energy 0.270638 Eh
Sum of electronic and zero-point Energies -1435.901060 Eh
Sum of electronic and thermal Energies -1435.875852 Eh
Sum of electronic and thermal Enthalpies -1435.874908 Eh
Sum of electronic and thermal Free Energies -1435.958392 Eh

Spin

S^2

S**2 before annihilation = 2.0738

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0450 6.9500 2.2600 7.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6250 -156.6449 -214.4962 -6.4298 17.8002 7.1627

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