GENERAL INFO

Title: Cr_3a1_19_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199010
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C27H20CrN6O3
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: 1 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: -1681.54500900 Eh

Spin

S^2

S**2 before annihilation = 3.7758

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9488 19.6529 -5.8569 20.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5630 -148.3262 -206.4616 -6.3918 7.2756 12.7681

JOB |

Energies

Energy Value Units
SCF Done: -1681.54500900 Eh
Zero-point correction 0.427602 Eh
Thermal correction to Energy 0.457863 Eh
Thermal correction to Enthalpy 0.458807 Eh
Thermal correction to Gibbs Free Energy 0.363597 Eh
Sum of electronic and zero-point Energies -1681.117407 Eh
Sum of electronic and thermal Energies -1681.087146 Eh
Sum of electronic and thermal Enthalpies -1681.086202 Eh
Sum of electronic and thermal Free Energies -1681.181412 Eh

Spin

S^2

S**2 before annihilation = 3.7758

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9488 19.6529 -5.8569 20.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5631 -148.3262 -206.4616 -6.3918 7.2756 12.7681

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