GENERAL INFO

Title: Cr_31a_18_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199081
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H18CrN4O4
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 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: -1531.90129894 Eh

Spin

S^2

S**2 before annihilation = 2.0773

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2608 11.2572 11.6554 16.2062

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4386 -204.5418 -191.0053 11.6106 2.3575 -15.1022

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Energies

Energy Value Units
SCF Done: -1531.90129894 Eh
Zero-point correction 0.380935 Eh
Thermal correction to Energy 0.408602 Eh
Thermal correction to Enthalpy 0.409546 Eh
Thermal correction to Gibbs Free Energy 0.320274 Eh
Sum of electronic and zero-point Energies -1531.520363 Eh
Sum of electronic and thermal Energies -1531.492697 Eh
Sum of electronic and thermal Enthalpies -1531.491753 Eh
Sum of electronic and thermal Free Energies -1531.581025 Eh

Spin

S^2

S**2 before annihilation = 2.0773

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2608 11.2572 11.6554 16.2062

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4386 -204.5418 -191.0053 11.6106 2.3575 -15.1022

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