GENERAL INFO

Title: Cr_31a_24_oh4_HSb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199065
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H18CrN4O3
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: 2 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: -1341.99046699 Eh

Spin

S^2

S**2 before annihilation = 2.0855

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9896 12.3949 2.1652 13.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2222 -136.2959 -129.7050 -1.1054 4.8835 -1.7520

JOB |

Energies

Energy Value Units
SCF Done: -1341.99046699 Eh
Zero-point correction 0.361031 Eh
Thermal correction to Energy 0.385594 Eh
Thermal correction to Enthalpy 0.386538 Eh
Thermal correction to Gibbs Free Energy 0.306024 Eh
Sum of electronic and zero-point Energies -1341.629436 Eh
Sum of electronic and thermal Energies -1341.604873 Eh
Sum of electronic and thermal Enthalpies -1341.603929 Eh
Sum of electronic and thermal Free Energies -1341.684443 Eh

Spin

S^2

S**2 before annihilation = 2.0855

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9896 12.3949 2.1652 13.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2222 -136.2958 -129.7051 -1.1054 4.8835 -1.7520

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