GENERAL INFO

Title: /deprotonated/opt C_Z_deprotonated
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/39469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Limburg, Bart
Formula: C53H44CoO3P2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 4

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -3099.75749640 Eh

Spin

S^2

S**2 before annihilation = 3.7853

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3250 0.4722 -9.5610 9.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.7898 -349.3967 -314.0405 7.6449 -19.5535 -2.8390

JOB |

Energies

Energy Value Units
SCF Done: -3099.75749640 Eh
Zero-point correction 0.820355 Eh
Thermal correction to Energy 0.873199 Eh
Thermal correction to Enthalpy 0.874143 Eh
Thermal correction to Gibbs Free Energy 0.728681 Eh
Sum of electronic and zero-point Energies -3098.937142 Eh
Sum of electronic and thermal Energies -3098.884297 Eh
Sum of electronic and thermal Enthalpies -3098.883353 Eh
Sum of electronic and thermal Free Energies -3099.028816 Eh

Spin

S^2

S**2 before annihilation = 3.7853

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3250 0.4722 -9.5610 9.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.7898 -349.3967 -314.0405 7.6449 -19.5535 -2.8390

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