GENERAL INFO

Title: M0_-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197469
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: -1416.83333441 Eh

Spin

S^2

S**2 before annihilation = 3.8572

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2403 1.4888 -0.2431 1.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0195 -124.3152 -133.7185 -2.2296 1.7877 0.8202

JOB |

Energies

Energy Value Units
SCF Done: -1416.83333442 Eh
Zero-point correction 0.476488 Eh
Thermal correction to Energy 0.503182 Eh
Thermal correction to Enthalpy 0.504127 Eh
Thermal correction to Gibbs Free Energy 0.421225 Eh
Sum of electronic and zero-point Energies -1416.356846 Eh
Sum of electronic and thermal Energies -1416.330152 Eh
Sum of electronic and thermal Enthalpies -1416.329208 Eh
Sum of electronic and thermal Free Energies -1416.412109 Eh

Spin

S^2

S**2 before annihilation = 3.8571

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2397 1.4884 -0.2423 1.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0203 -124.3172 -133.7179 -2.2282 1.7888 0.8207

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