GENERAL INFO

Title: Cr_31a_19_oh4_HSb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199079
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C27H20CrN6O3
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: 2 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: -1681.32942607 Eh

Spin

S^2

S**2 before annihilation = 2.0902

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0291 4.5030 11.2334 15.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6729 -137.5944 -173.1433 32.3462 0.0613 -13.9580

JOB |

Energies

Energy Value Units
SCF Done: -1681.32942607 Eh
Zero-point correction 0.429142 Eh
Thermal correction to Energy 0.458846 Eh
Thermal correction to Enthalpy 0.459790 Eh
Thermal correction to Gibbs Free Energy 0.366807 Eh
Sum of electronic and zero-point Energies -1680.900284 Eh
Sum of electronic and thermal Energies -1680.870580 Eh
Sum of electronic and thermal Enthalpies -1680.869636 Eh
Sum of electronic and thermal Free Energies -1680.962619 Eh

Spin

S^2

S**2 before annihilation = 2.0902

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0291 4.5030 11.2335 15.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6729 -137.5944 -173.1433 32.3462 0.0613 -13.9580

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