GENERAL INFO

Title: Cr_31a_22_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199069
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H21CrN4O3
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: 1 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: -1648.87333314 Eh

Spin

S^2

S**2 before annihilation = 2.1296

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6315 2.4147 -14.4264 16.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2508 -183.6425 -196.9323 -8.3491 -12.1990 5.3755

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Energies

Energy Value Units
SCF Done: -1648.87333314 Eh
Zero-point correction 0.442358 Eh
Thermal correction to Energy 0.472220 Eh
Thermal correction to Enthalpy 0.473164 Eh
Thermal correction to Gibbs Free Energy 0.379424 Eh
Sum of electronic and zero-point Energies -1648.430975 Eh
Sum of electronic and thermal Energies -1648.401113 Eh
Sum of electronic and thermal Enthalpies -1648.400169 Eh
Sum of electronic and thermal Free Energies -1648.493909 Eh

Spin

S^2

S**2 before annihilation = 2.1296

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6315 2.4146 -14.4264 16.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2508 -183.6425 -196.9323 -8.3491 -12.1990 5.3755

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