GENERAL INFO

Title: Cr_3a1_3_oh4_HSb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198984
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H23CrN6O
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: 3 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: -1570.64311070 Eh

Spin

S^2

S**2 before annihilation = 2.1160

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4554 -0.9688 3.0526 8.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4874 -92.9463 -125.7341 10.6490 5.6277 0.3819

JOB |

Energies

Energy Value Units
SCF Done: -1570.64311070 Eh
Zero-point correction 0.462159 Eh
Thermal correction to Energy 0.491513 Eh
Thermal correction to Enthalpy 0.492458 Eh
Thermal correction to Gibbs Free Energy 0.401225 Eh
Sum of electronic and zero-point Energies -1570.180952 Eh
Sum of electronic and thermal Energies -1570.151597 Eh
Sum of electronic and thermal Enthalpies -1570.150653 Eh
Sum of electronic and thermal Free Energies -1570.241886 Eh

Spin

S^2

S**2 before annihilation = 2.1160

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4554 -0.9688 3.0526 8.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4874 -92.9463 -125.7341 10.6490 5.6277 0.3819

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