GENERAL INFO

Title: //tpssh_molsimps Cr_31a_8_//tpssh_molsimps/Cr_31a_8_ VAC//tpssh_molsimps/Cr_31a_8_/VAC HS Cr_31a_8_VAC_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197207
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: -1666.63335016 Eh

Spin

S^2

S**2 before annihilation = 6.0208

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2155 1.1780 7.1768 10.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2168 -187.1214 -220.7250 -17.8360 10.2466 -3.6215

JOB |

Energies

Energy Value Units
SCF Done: -1666.63335016 Eh
Zero-point correction 0.445782 Eh
Thermal correction to Energy 0.476887 Eh
Thermal correction to Enthalpy 0.477832 Eh
Thermal correction to Gibbs Free Energy 0.376157 Eh
Sum of electronic and zero-point Energies -1666.187569 Eh
Sum of electronic and thermal Energies -1666.156463 Eh
Sum of electronic and thermal Enthalpies -1666.155518 Eh
Sum of electronic and thermal Free Energies -1666.257193 Eh

Spin

S^2

S**2 before annihilation = 6.0208

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2155 1.1780 7.1767 10.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2169 -187.1215 -220.7250 -17.8359 10.2465 -3.6214

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