GENERAL INFO

Title: Cr_3a1_26_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198992
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H16CrN4O5
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: -1605.89933516 Eh

Spin

S^2

S**2 before annihilation = 2.0738

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5214 5.2284 -3.2102 7.0741

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5612 -188.7859 -225.2411 -10.1795 1.4634 -25.5801

JOB |

Energies

Energy Value Units
SCF Done: -1605.89933516 Eh
Zero-point correction 0.361857 Eh
Thermal correction to Energy 0.389660 Eh
Thermal correction to Enthalpy 0.390605 Eh
Thermal correction to Gibbs Free Energy 0.300150 Eh
Sum of electronic and zero-point Energies -1605.537478 Eh
Sum of electronic and thermal Energies -1605.509675 Eh
Sum of electronic and thermal Enthalpies -1605.508731 Eh
Sum of electronic and thermal Free Energies -1605.599186 Eh

Spin

S^2

S**2 before annihilation = 2.0738

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5214 5.2284 -3.2102 7.0741

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5613 -188.7859 -225.2412 -10.1795 1.4634 -25.5801

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