GENERAL INFO

Title: Cr_3a1_9_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198973
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C26H20CrN5O3
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: -1588.82930258 Eh

Spin

S^2

S**2 before annihilation = 3.7754

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3053 7.3492 -8.3855 11.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8632 -186.5798 -198.7085 15.2698 -8.5118 -16.7365

JOB |

Energies

Energy Value Units
SCF Done: -1588.82930258 Eh
Zero-point correction 0.414295 Eh
Thermal correction to Energy 0.443671 Eh
Thermal correction to Enthalpy 0.444615 Eh
Thermal correction to Gibbs Free Energy 0.352057 Eh
Sum of electronic and zero-point Energies -1588.415007 Eh
Sum of electronic and thermal Energies -1588.385632 Eh
Sum of electronic and thermal Enthalpies -1588.384687 Eh
Sum of electronic and thermal Free Energies -1588.477246 Eh

Spin

S^2

S**2 before annihilation = 3.7754

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3053 7.3492 -8.3855 11.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8633 -186.5797 -198.7085 15.2698 -8.5118 -16.7365

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