GENERAL INFO

Title: A8-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197421
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: -1339.44037817 Eh

Spin

S^2

S**2 before annihilation = 3.7920

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8358 -0.3175 0.4050 0.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1429 -107.8744 -127.2590 0.0928 4.3055 9.6899

JOB |

Energies

Energy Value Units
SCF Done: -1339.44037822 Eh
Zero-point correction 0.442929 Eh
Thermal correction to Energy 0.468548 Eh
Thermal correction to Enthalpy 0.469493 Eh
Thermal correction to Gibbs Free Energy 0.388781 Eh
Sum of electronic and zero-point Energies -1338.997449 Eh
Sum of electronic and thermal Energies -1338.971830 Eh
Sum of electronic and thermal Enthalpies -1338.970886 Eh
Sum of electronic and thermal Free Energies -1339.051597 Eh

Spin

S^2

S**2 before annihilation = 3.7920

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8353 -0.3169 0.4051 0.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1449 -107.8767 -127.2594 0.0942 4.3060 9.6893

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