GENERAL INFO

Title: A4-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197418
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: -1339.43814646 Eh

Spin

S^2

S**2 before annihilation = 3.8353

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3166 -1.6091 -0.5304 1.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1105 -110.9536 -120.8846 5.2743 3.9167 5.9613

JOB |

Energies

Energy Value Units
SCF Done: -1339.43814650 Eh
Zero-point correction 0.438030 Eh
Thermal correction to Energy 0.465258 Eh
Thermal correction to Enthalpy 0.466203 Eh
Thermal correction to Gibbs Free Energy 0.381412 Eh
Sum of electronic and zero-point Energies -1339.000117 Eh
Sum of electronic and thermal Energies -1338.972888 Eh
Sum of electronic and thermal Enthalpies -1338.971944 Eh
Sum of electronic and thermal Free Energies -1339.056735 Eh

Spin

S^2

S**2 before annihilation = 3.8353

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3152 -1.6091 -0.5304 1.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1032 -110.9491 -120.8826 5.2752 3.9164 5.9621

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