GENERAL INFO

Title: //tpssh_molsimps Cr_3a1_8_//tpssh_molsimps/Cr_3a1_8_ VAC//tpssh_molsimps/Cr_3a1_8_/VAC HS Cr_3a1_8_VAC_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197068
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H21CrN5O2
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 5

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: -1666.63398861 Eh

Spin

S^2

S**2 before annihilation = 6.0195

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4476 5.2852 -6.6298 10.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3382 -179.1023 -217.8395 4.6503 3.9565 -11.9832

JOB |

Energies

Energy Value Units
SCF Done: -1666.63398861 Eh
Zero-point correction 0.445691 Eh
Thermal correction to Energy 0.476906 Eh
Thermal correction to Enthalpy 0.477850 Eh
Thermal correction to Gibbs Free Energy 0.376034 Eh
Sum of electronic and zero-point Energies -1666.188298 Eh
Sum of electronic and thermal Energies -1666.157083 Eh
Sum of electronic and thermal Enthalpies -1666.156139 Eh
Sum of electronic and thermal Free Energies -1666.257955 Eh

Spin

S^2

S**2 before annihilation = 6.0195

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4476 5.2852 -6.6298 10.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3383 -179.1023 -217.8395 4.6503 3.9564 -11.9832

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