GENERAL INFO

Title: N0_-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197447
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: -1495.45321741 Eh

Spin

S^2

S**2 before annihilation = 3.8230

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2438 -0.2976 -1.7971 3.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7323 -139.1041 -143.2548 -3.8397 2.3080 4.1939

JOB |

Energies

Energy Value Units
SCF Done: -1495.45321742 Eh
Zero-point correction 0.537183 Eh
Thermal correction to Energy 0.565410 Eh
Thermal correction to Enthalpy 0.566354 Eh
Thermal correction to Gibbs Free Energy 0.479621 Eh
Sum of electronic and zero-point Energies -1494.916034 Eh
Sum of electronic and thermal Energies -1494.887807 Eh
Sum of electronic and thermal Enthalpies -1494.886863 Eh
Sum of electronic and thermal Free Energies -1494.973596 Eh

Spin

S^2

S**2 before annihilation = 3.8230

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2433 -0.2981 -1.7970 3.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7337 -139.1052 -143.2549 -3.8376 2.3091 4.1942

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