GENERAL INFO

Title: Cr_32a_34_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199027
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C19H13CrN6O3
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: 1 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: -1372.44124848 Eh

Spin

S^2

S**2 before annihilation = 2.0954

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0743 14.4636 7.1590 16.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8169 -159.8656 -144.6900 8.6321 31.0270 -8.0653

JOB |

Energies

Energy Value Units
SCF Done: -1372.44124848 Eh
Zero-point correction 0.304054 Eh
Thermal correction to Energy 0.326755 Eh
Thermal correction to Enthalpy 0.327699 Eh
Thermal correction to Gibbs Free Energy 0.251139 Eh
Sum of electronic and zero-point Energies -1372.137194 Eh
Sum of electronic and thermal Energies -1372.114493 Eh
Sum of electronic and thermal Enthalpies -1372.113549 Eh
Sum of electronic and thermal Free Energies -1372.190109 Eh

Spin

S^2

S**2 before annihilation = 2.0954

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0743 14.4636 7.1590 16.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8169 -159.8657 -144.6900 8.6321 31.0270 -8.0653

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