GENERAL INFO

Title: N1-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197445
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: -1495.48241238 Eh

Spin

S^2

S**2 before annihilation = 3.8176

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8639 -1.9888 0.3558 2.7489

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3863 -142.7241 -145.5495 4.7361 -1.2152 1.2244

JOB |

Energies

Energy Value Units
SCF Done: -1495.48241248 Eh
Zero-point correction 0.539783 Eh
Thermal correction to Energy 0.567785 Eh
Thermal correction to Enthalpy 0.568729 Eh
Thermal correction to Gibbs Free Energy 0.482402 Eh
Sum of electronic and zero-point Energies -1494.942629 Eh
Sum of electronic and thermal Energies -1494.914627 Eh
Sum of electronic and thermal Enthalpies -1494.913683 Eh
Sum of electronic and thermal Free Energies -1495.000010 Eh

Spin

S^2

S**2 before annihilation = 3.8176

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8655 -1.9883 0.3565 2.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3881 -142.7263 -145.5493 4.7351 -1.2159 1.2261

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