GENERAL INFO

Title: Cr_32a_32_oh4_HSb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199037
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H15CrN6O3
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: 1 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: -1449.87197336 Eh

Spin

S^2

S**2 before annihilation = 2.9884

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1763 -2.1008 6.2592 9.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7399 -151.2548 -156.3452 -2.5615 29.5005 5.7701

JOB |

Energies

Energy Value Units
SCF Done: -1449.87197336 Eh
Zero-point correction 0.335937 Eh
Thermal correction to Energy 0.361026 Eh
Thermal correction to Enthalpy 0.361970 Eh
Thermal correction to Gibbs Free Energy 0.280153 Eh
Sum of electronic and zero-point Energies -1449.536036 Eh
Sum of electronic and thermal Energies -1449.510947 Eh
Sum of electronic and thermal Enthalpies -1449.510003 Eh
Sum of electronic and thermal Free Energies -1449.591821 Eh

Spin

S^2

S**2 before annihilation = 2.9884

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1763 -2.1008 6.2592 9.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7398 -151.2548 -156.3452 -2.5615 29.5005 5.7701

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