GENERAL INFO

Title: //tpssh_molsimps Cr_3a1_5_//tpssh_molsimps/Cr_3a1_5_ VAC//tpssh_molsimps/Cr_3a1_5_/VAC intmult Cr_3a1_5_VAC_intmult
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197105
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 3

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: -1478.99169068 Eh

Spin

S^2

S**2 before annihilation = 2.4917

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6127 -1.2886 -4.1133 5.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3608 -123.6384 -144.7211 -4.4855 -0.2118 10.4903

JOB |

Energies

Energy Value Units
SCF Done: -1478.99169068 Eh
Zero-point correction 0.458733 Eh
Thermal correction to Energy 0.486757 Eh
Thermal correction to Enthalpy 0.487702 Eh
Thermal correction to Gibbs Free Energy 0.397449 Eh
Sum of electronic and zero-point Energies -1478.532958 Eh
Sum of electronic and thermal Energies -1478.504933 Eh
Sum of electronic and thermal Enthalpies -1478.503989 Eh
Sum of electronic and thermal Free Energies -1478.594242 Eh

Spin

S^2

S**2 before annihilation = 2.4917

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6127 -1.2886 -4.1133 5.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3608 -123.6384 -144.7211 -4.4855 -0.2118 10.4903

Report data Creative Commons License
This HTML file Creative Commons License