GENERAL INFO

Title: M1-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197468
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: -1416.85307907 Eh

Spin

S^2

S**2 before annihilation = 3.8426

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0800 -1.1513 -0.1201 1.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3618 -120.0956 -133.6131 7.6826 0.2703 1.3334

JOB |

Energies

Energy Value Units
SCF Done: -1416.85307912 Eh
Zero-point correction 0.474909 Eh
Thermal correction to Energy 0.502331 Eh
Thermal correction to Enthalpy 0.503275 Eh
Thermal correction to Gibbs Free Energy 0.417616 Eh
Sum of electronic and zero-point Energies -1416.378170 Eh
Sum of electronic and thermal Energies -1416.350748 Eh
Sum of electronic and thermal Enthalpies -1416.349804 Eh
Sum of electronic and thermal Free Energies -1416.435464 Eh

Spin

S^2

S**2 before annihilation = 3.8426

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0820 -1.1508 -0.1199 1.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3657 -120.0957 -133.6132 7.6830 0.2702 1.3330

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