GENERAL INFO

Title: Cr_31a_1_oxo_HS-f_3e-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199096
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C31H23CrN7O
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: -1739.87676913 Eh

Spin

S^2

S**2 before annihilation = 2.1286

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0953 -4.4998 -6.0280 8.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4011 -146.8736 -160.4207 -17.6730 -19.7408 -30.6219

JOB |

Energies

Energy Value Units
SCF Done: -1739.87676913 Eh
Zero-point correction 0.485101 Eh
Thermal correction to Energy 0.516679 Eh
Thermal correction to Enthalpy 0.517623 Eh
Thermal correction to Gibbs Free Energy 0.420596 Eh
Sum of electronic and zero-point Energies -1739.391668 Eh
Sum of electronic and thermal Energies -1739.360090 Eh
Sum of electronic and thermal Enthalpies -1739.359146 Eh
Sum of electronic and thermal Free Energies -1739.456173 Eh

Spin

S^2

S**2 before annihilation = 2.1286

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0953 -4.4998 -6.0280 8.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4011 -146.8736 -160.4207 -17.6730 -19.7408 -30.6219

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