GENERAL INFO

Title: Cr_32a_35_O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199024
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: 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: -1313.44950321 Eh

Spin

S^2

S**2 before annihilation = 2.0930

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8714 6.8545 2.1110 7.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8563 -127.3643 -207.3980 27.9010 14.9242 5.9207

JOB |

Energies

Energy Value Units
SCF Done: -1313.44950321 Eh
Zero-point correction 0.235758 Eh
Thermal correction to Energy 0.256712 Eh
Thermal correction to Enthalpy 0.257657 Eh
Thermal correction to Gibbs Free Energy 0.184338 Eh
Sum of electronic and zero-point Energies -1313.213746 Eh
Sum of electronic and thermal Energies -1313.192791 Eh
Sum of electronic and thermal Enthalpies -1313.191847 Eh
Sum of electronic and thermal Free Energies -1313.265166 Eh

Spin

S^2

S**2 before annihilation = 2.0930

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8714 6.8545 2.1110 7.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8563 -127.3643 -207.3980 27.9010 14.9242 5.9207

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