GENERAL INFO

Title: Cr_pbp_6_VAC_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198947
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C22H16CrN4O4
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 5

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: -1454.47986477 Eh

Spin

S^2

S**2 before annihilation = 6.0264

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 0.0001 11.1493 11.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4211 -249.0698 -156.6558 -0.0334 -0.0032 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1454.47986477 Eh
Zero-point correction 0.343593 Eh
Thermal correction to Energy 0.369936 Eh
Thermal correction to Enthalpy 0.370880 Eh
Thermal correction to Gibbs Free Energy 0.282637 Eh
Sum of electronic and zero-point Energies -1454.136272 Eh
Sum of electronic and thermal Energies -1454.109929 Eh
Sum of electronic and thermal Enthalpies -1454.108985 Eh
Sum of electronic and thermal Free Energies -1454.197227 Eh

Spin

S^2

S**2 before annihilation = 6.0264

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 0.0001 11.1493 11.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4211 -249.0698 -156.6558 -0.0334 -0.0032 0.0005

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