GENERAL INFO

Title: Cr_oct_desorbed_1_oh4_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198968
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H19CrN6O5
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 1

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: -1869.45887931 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4004 12.8960 14.6756 21.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9082 -206.6120 -183.7476 27.8402 -13.5601 5.5299

JOB |

Energies

Energy Value Units
SCF Done: -1869.45887931 Eh
Zero-point correction 0.431728 Eh
Thermal correction to Energy 0.464031 Eh
Thermal correction to Enthalpy 0.464975 Eh
Thermal correction to Gibbs Free Energy 0.366914 Eh
Sum of electronic and zero-point Energies -1869.027152 Eh
Sum of electronic and thermal Energies -1868.994849 Eh
Sum of electronic and thermal Enthalpies -1868.993905 Eh
Sum of electronic and thermal Free Energies -1869.091965 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4003 12.8960 14.6756 21.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9082 -206.6120 -183.7476 27.8402 -13.5602 5.5298

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