GENERAL INFO

Title: Cr_3a1_17_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199013
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H21CrN4O4
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: -1686.21372889 Eh

Spin

S^2

S**2 before annihilation = 3.7723

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8385 11.0143 -11.0183 16.6375

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4731 -224.7345 -194.3599 -15.6037 -1.0270 -13.4897

JOB |

Energies

Energy Value Units
SCF Done: -1686.21372889 Eh
Zero-point correction 0.437967 Eh
Thermal correction to Energy 0.469044 Eh
Thermal correction to Enthalpy 0.469988 Eh
Thermal correction to Gibbs Free Energy 0.373602 Eh
Sum of electronic and zero-point Energies -1685.775762 Eh
Sum of electronic and thermal Energies -1685.744685 Eh
Sum of electronic and thermal Enthalpies -1685.743741 Eh
Sum of electronic and thermal Free Energies -1685.840126 Eh

Spin

S^2

S**2 before annihilation = 3.7723

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8385 11.0143 -11.0183 16.6375

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4731 -224.7344 -194.3599 -15.6037 -1.0271 -13.4896

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