GENERAL INFO

Title: N1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197453
Program: Gaussian 09 ES64L-G09RevD.01
Author: Yin, Fangqian
Formula: C17H37CrNP2
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: -1494.28967800 Eh

Spin

S^2

S**2 before annihilation = 3.8438

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6366 -1.3986 0.5790 2.2293

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4644 -134.7157 -144.7623 -6.4332 -0.7943 4.6248

JOB |

Energies

Energy Value Units
SCF Done: -1494.28967801 Eh
Zero-point correction 0.520134 Eh
Thermal correction to Energy 0.547753 Eh
Thermal correction to Enthalpy 0.548697 Eh
Thermal correction to Gibbs Free Energy 0.462662 Eh
Sum of electronic and zero-point Energies -1493.769544 Eh
Sum of electronic and thermal Energies -1493.741925 Eh
Sum of electronic and thermal Enthalpies -1493.740981 Eh
Sum of electronic and thermal Free Energies -1493.827016 Eh

Spin

S^2

S**2 before annihilation = 3.8438

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6370 -1.3986 0.5783 2.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4659 -134.7184 -144.7632 -6.4335 -0.7936 4.6239

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