GENERAL INFO

Title: M6-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197463
Program: Gaussian 09 ES64L-G09RevD.01
Author: Yin, Fangqian
Formula: C17H39CrNP2
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: -1495.44886793 Eh

Spin

S^2

S**2 before annihilation = 3.8558

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0141 2.3227 0.1005 3.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3854 -136.5386 -145.7040 0.0438 0.1527 0.8549

JOB |

Energies

Energy Value Units
SCF Done: -1495.44886793 Eh
Zero-point correction 0.533311 Eh
Thermal correction to Energy 0.562724 Eh
Thermal correction to Enthalpy 0.563668 Eh
Thermal correction to Gibbs Free Energy 0.474271 Eh
Sum of electronic and zero-point Energies -1494.915557 Eh
Sum of electronic and thermal Energies -1494.886144 Eh
Sum of electronic and thermal Enthalpies -1494.885200 Eh
Sum of electronic and thermal Free Energies -1494.974597 Eh

Spin

S^2

S**2 before annihilation = 3.8558

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0141 2.3230 0.1001 3.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3861 -136.5401 -145.7044 0.0432 0.1524 0.8544

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