GENERAL INFO

Title: A3_-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197420
Program: Gaussian 09 ES64L-G09RevD.01
Author: Yin, Fangqian
Formula: C13H33CrNP2
Calculation type: Geometry optimization Minimum
Method(s): UM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 4

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent MethylCycloHexane
Eps= 2.024000
Eps(inf)= 2.025214

JOB |

Energies

Energy Value Units
SCF Done: -1339.42582507 Eh

Spin

S^2

S**2 before annihilation = 3.8441

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8224 0.8632 0.8776 1.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7762 -111.8872 -123.9369 -2.5316 -2.9767 1.8049

JOB |

Energies

Energy Value Units
SCF Done: -1339.42582511 Eh
Zero-point correction 0.438572 Eh
Thermal correction to Energy 0.464869 Eh
Thermal correction to Enthalpy 0.465813 Eh
Thermal correction to Gibbs Free Energy 0.383518 Eh
Sum of electronic and zero-point Energies -1338.987253 Eh
Sum of electronic and thermal Energies -1338.960956 Eh
Sum of electronic and thermal Enthalpies -1338.960012 Eh
Sum of electronic and thermal Free Energies -1339.042307 Eh

Spin

S^2

S**2 before annihilation = 3.8441

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8236 0.8621 0.8772 1.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7772 -111.8889 -123.9353 -2.5293 -2.9742 1.8057

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