GENERAL INFO

Title: //tpssh_molsimps Cr_3a1_9_//tpssh_molsimps/Cr_3a1_9_ VAC//tpssh_molsimps/Cr_3a1_9_/VAC HS Cr_3a1_9_VAC_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197195
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C26H19CrN5O2
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: -1512.97603815 Eh

Spin

S^2

S**2 before annihilation = 6.0202

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1734 6.0703 13.7101 19.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6132 -201.8593 -197.0833 -17.8237 -14.4490 -14.8816

JOB |

Energies

Energy Value Units
SCF Done: -1512.97603815 Eh
Zero-point correction 0.399477 Eh
Thermal correction to Energy 0.427557 Eh
Thermal correction to Enthalpy 0.428501 Eh
Thermal correction to Gibbs Free Energy 0.335847 Eh
Sum of electronic and zero-point Energies -1512.576561 Eh
Sum of electronic and thermal Energies -1512.548481 Eh
Sum of electronic and thermal Enthalpies -1512.547537 Eh
Sum of electronic and thermal Free Energies -1512.640191 Eh

Spin

S^2

S**2 before annihilation = 6.0202

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1734 6.0703 13.7101 19.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6132 -201.8593 -197.0833 -17.8237 -14.4490 -14.8816

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