GENERAL INFO

Title: N3-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197440
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: -1495.43387102 Eh

Spin

S^2

S**2 before annihilation = 3.8150

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9411 1.9059 -0.9221 3.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6685 -134.9614 -145.5702 -10.6584 -2.6976 3.3098

JOB |

Energies

Energy Value Units
SCF Done: -1495.43387109 Eh
Zero-point correction 0.531287 Eh
Thermal correction to Energy 0.560227 Eh
Thermal correction to Enthalpy 0.561171 Eh
Thermal correction to Gibbs Free Energy 0.474027 Eh
Sum of electronic and zero-point Energies -1494.902584 Eh
Sum of electronic and thermal Energies -1494.873644 Eh
Sum of electronic and thermal Enthalpies -1494.872700 Eh
Sum of electronic and thermal Free Energies -1494.959844 Eh

Spin

S^2

S**2 before annihilation = 3.8150

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9440 1.9057 -0.9194 3.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6819 -134.9612 -145.5732 -10.6580 -2.7018 3.3082

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