GENERAL INFO

Title: M2-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197467
Program: Gaussian 09 ES64L-G09RevD.01
Author: Yin, Fangqian
Formula: C15H35CrNP2
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: -1416.85099369 Eh

Spin

S^2

S**2 before annihilation = 3.7912

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0911 0.9541 -0.0594 0.9602

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2641 -120.6121 -136.5738 -2.6230 10.5424 6.6273

JOB |

Energies

Energy Value Units
SCF Done: -1416.85099370 Eh
Zero-point correction 0.479649 Eh
Thermal correction to Energy 0.505975 Eh
Thermal correction to Enthalpy 0.506919 Eh
Thermal correction to Gibbs Free Energy 0.423416 Eh
Sum of electronic and zero-point Energies -1416.371344 Eh
Sum of electronic and thermal Energies -1416.345019 Eh
Sum of electronic and thermal Enthalpies -1416.344074 Eh
Sum of electronic and thermal Free Energies -1416.427578 Eh

Spin

S^2

S**2 before annihilation = 3.7912

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0906 0.9542 -0.0599 0.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2645 -120.6123 -136.5737 -2.6219 10.5430 6.6270

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