GENERAL INFO

Title: N4-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197438
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: -1495.45901352 Eh

Spin

S^2

S**2 before annihilation = 3.8003

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6334 0.1585 2.2842 2.8126

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9469 -134.1577 -148.0406 -8.2194 -5.7992 3.9963

JOB |

Energies

Energy Value Units
SCF Done: -1495.45901359 Eh
Zero-point correction 0.533797 Eh
Thermal correction to Energy 0.562934 Eh
Thermal correction to Enthalpy 0.563878 Eh
Thermal correction to Gibbs Free Energy 0.474251 Eh
Sum of electronic and zero-point Energies -1494.925216 Eh
Sum of electronic and thermal Energies -1494.896080 Eh
Sum of electronic and thermal Enthalpies -1494.895136 Eh
Sum of electronic and thermal Free Energies -1494.984762 Eh

Spin

S^2

S**2 before annihilation = 3.8003

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6334 0.1582 2.2840 2.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9487 -134.1562 -148.0406 -8.2196 -5.7992 3.9962

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