GENERAL INFO

Title: Cr_31a_2_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199075
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C32H24CrN6O
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: 2 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: -1723.86641522 Eh

Spin

S^2

S**2 before annihilation = 2.1389

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2735 4.0915 -0.6817 6.7093

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4903 -178.7166 -136.0513 27.2802 -15.4560 28.5759

JOB |

Energies

Energy Value Units
SCF Done: -1723.86641522 Eh
Zero-point correction 0.498047 Eh
Thermal correction to Energy 0.529708 Eh
Thermal correction to Enthalpy 0.530652 Eh
Thermal correction to Gibbs Free Energy 0.432940 Eh
Sum of electronic and zero-point Energies -1723.368368 Eh
Sum of electronic and thermal Energies -1723.336708 Eh
Sum of electronic and thermal Enthalpies -1723.335763 Eh
Sum of electronic and thermal Free Energies -1723.433475 Eh

Spin

S^2

S**2 before annihilation = 2.1389

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2735 4.0915 -0.6817 6.7093

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4903 -178.7166 -136.0513 27.2802 -15.4560 28.5759

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