GENERAL INFO

Title: //tpssh_molsimps Cr_3a1_5_//tpssh_molsimps/Cr_3a1_5_ OH//tpssh_molsimps/Cr_3a1_5_/OH HS Cr_3a1_5_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197106
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H24CrN5O
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 4

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: -1554.85879308 Eh

Spin

S^2

S**2 before annihilation = 3.7744

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5215 2.1525 6.5975 10.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2410 -115.8178 -149.5384 -12.8932 -0.9037 -3.2225

JOB |

Energies

Energy Value Units
SCF Done: -1554.85879308 Eh
Zero-point correction 0.473492 Eh
Thermal correction to Energy 0.503490 Eh
Thermal correction to Enthalpy 0.504434 Eh
Thermal correction to Gibbs Free Energy 0.411308 Eh
Sum of electronic and zero-point Energies -1554.385301 Eh
Sum of electronic and thermal Energies -1554.355303 Eh
Sum of electronic and thermal Enthalpies -1554.354359 Eh
Sum of electronic and thermal Free Energies -1554.447485 Eh

Spin

S^2

S**2 before annihilation = 3.7744

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5215 2.1525 6.5975 10.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2410 -115.8178 -149.5384 -12.8932 -0.9037 -3.2225

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