GENERAL INFO

Title: Cr_32a_33_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199028
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C22H15CrN6O4
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: -1563.43958234 Eh

Spin

S^2

S**2 before annihilation = 3.7724

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6733 11.6565 9.3490 15.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1219 -221.7218 -175.9320 2.0456 -26.3548 -16.2228

JOB |

Energies

Energy Value Units
SCF Done: -1563.43958234 Eh
Zero-point correction 0.345711 Eh
Thermal correction to Energy 0.372538 Eh
Thermal correction to Enthalpy 0.373482 Eh
Thermal correction to Gibbs Free Energy 0.286970 Eh
Sum of electronic and zero-point Energies -1563.093871 Eh
Sum of electronic and thermal Energies -1563.067044 Eh
Sum of electronic and thermal Enthalpies -1563.066100 Eh
Sum of electronic and thermal Free Energies -1563.152612 Eh

Spin

S^2

S**2 before annihilation = 3.7724

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6733 11.6565 9.3490 15.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1219 -221.7217 -175.9320 2.0456 -26.3548 -16.2228

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