GENERAL INFO

Title: Cr_3a1_13_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199015
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H21CrN6O4
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 4

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: -1871.88950757 Eh

Spin

S^2

S**2 before annihilation = 3.7740

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1838 17.8289 6.4339 18.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0657 -217.1150 -237.9557 6.4940 -2.3586 31.2166

JOB |

Energies

Energy Value Units
SCF Done: -1871.88950757 Eh
Zero-point correction 0.459901 Eh
Thermal correction to Energy 0.493061 Eh
Thermal correction to Enthalpy 0.494005 Eh
Thermal correction to Gibbs Free Energy 0.393085 Eh
Sum of electronic and zero-point Energies -1871.429606 Eh
Sum of electronic and thermal Energies -1871.396447 Eh
Sum of electronic and thermal Enthalpies -1871.395502 Eh
Sum of electronic and thermal Free Energies -1871.496423 Eh

Spin

S^2

S**2 before annihilation = 3.7740

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1838 17.8289 6.4339 18.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0657 -217.1150 -237.9557 6.4940 -2.3586 31.2166

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