GENERAL INFO

Title: //tpssh_molsimps Cr_3a1_5_//tpssh_molsimps/Cr_3a1_5_ VAC//tpssh_molsimps/Cr_3a1_5_/VAC LS Cr_3a1_5_VAC_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197104
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H23CrN5
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 1

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: -1478.94195518 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8013 1.2049 -1.3718 3.3438

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6345 -128.3125 -129.9003 5.7272 6.9399 -10.7719

JOB |

Energies

Energy Value Units
SCF Done: -1478.94195518 Eh
Zero-point correction 0.459779 Eh
Thermal correction to Energy 0.487648 Eh
Thermal correction to Enthalpy 0.488592 Eh
Thermal correction to Gibbs Free Energy 0.398751 Eh
Sum of electronic and zero-point Energies -1478.482177 Eh
Sum of electronic and thermal Energies -1478.454307 Eh
Sum of electronic and thermal Enthalpies -1478.453363 Eh
Sum of electronic and thermal Free Energies -1478.543204 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8013 1.2049 -1.3718 3.3438

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6346 -128.3126 -129.9003 5.7272 6.9399 -10.7719

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