GENERAL INFO

Title: Cr_pbp_2_VAC_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198959
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H19CrN5O4
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: -1777.80988196 Eh

Spin

S^2

S**2 before annihilation = 6.0282

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2972 11.1586 -1.0095 11.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9382 -177.0566 -295.7218 -1.7365 2.2494 -8.4983

JOB |

Energies

Energy Value Units
SCF Done: -1777.80988196 Eh
Zero-point correction 0.424979 Eh
Thermal correction to Energy 0.456324 Eh
Thermal correction to Enthalpy 0.457269 Eh
Thermal correction to Gibbs Free Energy 0.358767 Eh
Sum of electronic and zero-point Energies -1777.384903 Eh
Sum of electronic and thermal Energies -1777.353558 Eh
Sum of electronic and thermal Enthalpies -1777.352613 Eh
Sum of electronic and thermal Free Energies -1777.451115 Eh

Spin

S^2

S**2 before annihilation = 6.0282

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2972 11.1586 -1.0095 11.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9382 -177.0566 -295.7218 -1.7365 2.2494 -8.4983

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