GENERAL INFO

Title: Cr_31a_19_O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199077
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C27H19CrN6O3
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 2

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: -1680.68819630 Eh

Spin

S^2

S**2 before annihilation = 0.8125

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8566 6.1679 9.9285 13.5511

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0027 -151.8705 -170.0381 29.7940 0.6793 -9.3063

JOB |

Energies

Energy Value Units
SCF Done: -1680.68819630 Eh
Zero-point correction 0.418710 Eh
Thermal correction to Energy 0.447918 Eh
Thermal correction to Enthalpy 0.448862 Eh
Thermal correction to Gibbs Free Energy 0.357559 Eh
Sum of electronic and zero-point Energies -1680.269487 Eh
Sum of electronic and thermal Energies -1680.240279 Eh
Sum of electronic and thermal Enthalpies -1680.239334 Eh
Sum of electronic and thermal Free Energies -1680.330637 Eh

Spin

S^2

S**2 before annihilation = 0.8125

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8566 6.1680 9.9285 13.5511

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0026 -151.8705 -170.0381 29.7941 0.6793 -9.3063

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