GENERAL INFO

Title: N2-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197442
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: -1495.44785195 Eh

Spin

S^2

S**2 before annihilation = 3.7927

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9055 2.6030 2.6587 4.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6039 -128.9435 -154.8207 0.3358 -3.5564 -1.4748

JOB |

Energies

Energy Value Units
SCF Done: -1495.44785197 Eh
Zero-point correction 0.533214 Eh
Thermal correction to Energy 0.562006 Eh
Thermal correction to Enthalpy 0.562950 Eh
Thermal correction to Gibbs Free Energy 0.474023 Eh
Sum of electronic and zero-point Energies -1494.914638 Eh
Sum of electronic and thermal Energies -1494.885846 Eh
Sum of electronic and thermal Enthalpies -1494.884902 Eh
Sum of electronic and thermal Free Energies -1494.973829 Eh

Spin

S^2

S**2 before annihilation = 3.7927

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9040 2.6036 2.6578 4.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6022 -128.9433 -154.8241 0.3355 -3.5533 -1.4747

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