GENERAL INFO

Title: Cr_3a1_27_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198989
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C20H15CrN4O5
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: -1452.88613860 Eh

Spin

S^2

S**2 before annihilation = 3.7746

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7932 7.8991 1.1001 8.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0049 -151.4483 -227.0196 -8.3055 22.8635 3.4873

JOB |

Energies

Energy Value Units
SCF Done: -1452.88613860 Eh
Zero-point correction 0.325288 Eh
Thermal correction to Energy 0.351260 Eh
Thermal correction to Enthalpy 0.352204 Eh
Thermal correction to Gibbs Free Energy 0.265640 Eh
Sum of electronic and zero-point Energies -1452.560850 Eh
Sum of electronic and thermal Energies -1452.534879 Eh
Sum of electronic and thermal Enthalpies -1452.533935 Eh
Sum of electronic and thermal Free Energies -1452.620499 Eh

Spin

S^2

S**2 before annihilation = 3.7746

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7932 7.8991 1.1001 8.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0050 -151.4483 -227.0196 -8.3054 22.8634 3.4873

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