GENERAL INFO

Title: Cr_3a1_21_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199003
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H19CrN5O3
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: -1511.87761008 Eh

Spin

S^2

S**2 before annihilation = 3.7746

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2629 18.4250 -0.2102 18.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8419 -159.2266 -173.1218 7.8898 -5.0009 23.3195

JOB |

Energies

Energy Value Units
SCF Done: -1511.87761008 Eh
Zero-point correction 0.393209 Eh
Thermal correction to Energy 0.421078 Eh
Thermal correction to Enthalpy 0.422022 Eh
Thermal correction to Gibbs Free Energy 0.331724 Eh
Sum of electronic and zero-point Energies -1511.484401 Eh
Sum of electronic and thermal Energies -1511.456532 Eh
Sum of electronic and thermal Enthalpies -1511.455588 Eh
Sum of electronic and thermal Free Energies -1511.545886 Eh

Spin

S^2

S**2 before annihilation = 3.7746

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2629 18.4250 -0.2102 18.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8419 -159.2266 -173.1218 7.8899 -5.0009 23.3195

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