GENERAL INFO

Title: Cr_oct_desorbed_2_oh4_HSb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198963
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H20CrN5O5
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 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: -1853.45563143 Eh

Spin

S^2

S**2 before annihilation = 2.0961

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0814 8.7764 18.5004 20.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4684 -173.5769 -239.1749 -6.9227 7.4986 58.7120

JOB |

Energies

Energy Value Units
SCF Done: -1853.45563143 Eh
Zero-point correction 0.442532 Eh
Thermal correction to Energy 0.474998 Eh
Thermal correction to Enthalpy 0.475942 Eh
Thermal correction to Gibbs Free Energy 0.375862 Eh
Sum of electronic and zero-point Energies -1853.013099 Eh
Sum of electronic and thermal Energies -1852.980634 Eh
Sum of electronic and thermal Enthalpies -1852.979690 Eh
Sum of electronic and thermal Free Energies -1853.079769 Eh

Spin

S^2

S**2 before annihilation = 2.0961

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0814 8.7764 18.5004 20.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4684 -173.5769 -239.1749 -6.9227 7.4986 58.7119

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