GENERAL INFO

Title: Cr_32a_31_oh4_HSb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199042
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H18CrN7O
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: 3 3

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: -1431.85354119 Eh

Spin

S^2

S**2 before annihilation = 2.1075

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2652 0.3985 -2.4907 8.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2633 -70.4682 -132.8963 -3.8545 23.2157 2.2632

JOB |

Energies

Energy Value Units
SCF Done: -1431.85354119 Eh
Zero-point correction 0.383162 Eh
Thermal correction to Energy 0.408251 Eh
Thermal correction to Enthalpy 0.409195 Eh
Thermal correction to Gibbs Free Energy 0.328036 Eh
Sum of electronic and zero-point Energies -1431.470379 Eh
Sum of electronic and thermal Energies -1431.445291 Eh
Sum of electronic and thermal Enthalpies -1431.444346 Eh
Sum of electronic and thermal Free Energies -1431.525505 Eh

Spin

S^2

S**2 before annihilation = 2.1075

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2652 0.3985 -2.4907 8.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2633 -70.4682 -132.8963 -3.8545 23.2157 2.2632

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