GENERAL INFO

Title: Cr_31a_15_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199089
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C27H19CrN5O4
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: -1701.57082353 Eh

Spin

S^2

S**2 before annihilation = 2.0798

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5984 9.6687 13.6574 16.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5252 -224.3009 -207.1025 -3.2548 -8.8125 -3.6688

JOB |

Energies

Energy Value Units
SCF Done: -1701.57082353 Eh
Zero-point correction 0.415519 Eh
Thermal correction to Energy 0.445513 Eh
Thermal correction to Enthalpy 0.446457 Eh
Thermal correction to Gibbs Free Energy 0.352356 Eh
Sum of electronic and zero-point Energies -1701.155305 Eh
Sum of electronic and thermal Energies -1701.125311 Eh
Sum of electronic and thermal Enthalpies -1701.124367 Eh
Sum of electronic and thermal Free Energies -1701.218467 Eh

Spin

S^2

S**2 before annihilation = 2.0798

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5984 9.6687 13.6574 16.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5252 -224.3009 -207.1025 -3.2548 -8.8125 -3.6688

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