GENERAL INFO

Title: Cr_3a1_4_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198980
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C33H25CrN5O
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 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: -1707.86791841 Eh

Spin

S^2

S**2 before annihilation = 2.1004

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0072 9.4619 9.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5153 -136.0641 -160.1411 -16.0743 -0.0166 0.0091

JOB |

Energies

Energy Value Units
SCF Done: -1707.86791841 Eh
Zero-point correction 0.510578 Eh
Thermal correction to Energy 0.542397 Eh
Thermal correction to Enthalpy 0.543341 Eh
Thermal correction to Gibbs Free Energy 0.445390 Eh
Sum of electronic and zero-point Energies -1707.357340 Eh
Sum of electronic and thermal Energies -1707.325522 Eh
Sum of electronic and thermal Enthalpies -1707.324577 Eh
Sum of electronic and thermal Free Energies -1707.422528 Eh

Spin

S^2

S**2 before annihilation = 2.1004

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0072 9.4619 9.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5153 -136.0641 -160.1411 -16.0743 -0.0166 0.0091

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