GENERAL INFO

Title: Cr_31a_7_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199049
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H20CrN6O3
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: -1757.84758619 Eh

Spin

S^2

S**2 before annihilation = 2.0882

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5049 5.2148 16.5897 17.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3064 -191.5630 -227.8915 8.9919 -4.0284 -7.1575

JOB |

Energies

Energy Value Units
SCF Done: -1757.84758619 Eh
Zero-point correction 0.438382 Eh
Thermal correction to Energy 0.469648 Eh
Thermal correction to Enthalpy 0.470592 Eh
Thermal correction to Gibbs Free Energy 0.372138 Eh
Sum of electronic and zero-point Energies -1757.409204 Eh
Sum of electronic and thermal Energies -1757.377939 Eh
Sum of electronic and thermal Enthalpies -1757.376994 Eh
Sum of electronic and thermal Free Energies -1757.475448 Eh

Spin

S^2

S**2 before annihilation = 2.0882

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5049 5.2148 16.5897 17.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3064 -191.5630 -227.8915 8.9919 -4.0284 -7.1575

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