GENERAL INFO

Title: Cr_32a_35_O6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199023
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C15H9CrN5O5
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 1

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: -1312.97947608 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5751 -0.9465 0.9523 2.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8930 -102.8333 -145.1563 -3.0521 6.5301 33.1460

JOB |

Energies

Energy Value Units
SCF Done: -1312.97947608 Eh
Zero-point correction 0.238122 Eh
Thermal correction to Energy 0.257939 Eh
Thermal correction to Enthalpy 0.258883 Eh
Thermal correction to Gibbs Free Energy 0.190208 Eh
Sum of electronic and zero-point Energies -1312.741355 Eh
Sum of electronic and thermal Energies -1312.721537 Eh
Sum of electronic and thermal Enthalpies -1312.720593 Eh
Sum of electronic and thermal Free Energies -1312.789269 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5751 -0.9465 0.9523 2.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8930 -102.8333 -145.1563 -3.0521 6.5301 33.1460

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