GENERAL INFO

Title: Cr_3a1_13_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199016
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H20CrN6O4
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: -1871.22904048 Eh

Spin

S^2

S**2 before annihilation = 2.2313

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8079 18.4706 9.4500 20.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0821 -223.9022 -231.3966 5.1396 -4.3514 25.0009

JOB |

Energies

Energy Value Units
SCF Done: -1871.22904048 Eh
Zero-point correction 0.448843 Eh
Thermal correction to Energy 0.481565 Eh
Thermal correction to Enthalpy 0.482509 Eh
Thermal correction to Gibbs Free Energy 0.381837 Eh
Sum of electronic and zero-point Energies -1870.780197 Eh
Sum of electronic and thermal Energies -1870.747475 Eh
Sum of electronic and thermal Enthalpies -1870.746531 Eh
Sum of electronic and thermal Free Energies -1870.847203 Eh

Spin

S^2

S**2 before annihilation = 2.2313

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8079 18.4706 9.4500 20.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0820 -223.9022 -231.3966 5.1396 -4.3514 25.0009

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