GENERAL INFO

Title: Cr_32a_32_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199033
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H15CrN6O3
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: -1450.04697779 Eh

Spin

S^2

S**2 before annihilation = 3.7752

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2512 -0.1757 8.2595 8.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2647 -184.0920 -167.6790 -9.0932 -28.3551 4.4599

JOB |

Energies

Energy Value Units
SCF Done: -1450.04697779 Eh
Zero-point correction 0.334781 Eh
Thermal correction to Energy 0.360116 Eh
Thermal correction to Enthalpy 0.361060 Eh
Thermal correction to Gibbs Free Energy 0.277297 Eh
Sum of electronic and zero-point Energies -1449.712197 Eh
Sum of electronic and thermal Energies -1449.686862 Eh
Sum of electronic and thermal Enthalpies -1449.685918 Eh
Sum of electronic and thermal Free Energies -1449.769681 Eh

Spin

S^2

S**2 before annihilation = 3.7752

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2512 -0.1757 8.2595 8.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2648 -184.0921 -167.6790 -9.0932 -28.3551 4.4599

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