GENERAL INFO

Title: N0-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197448
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: -1495.44940368 Eh

Spin

S^2

S**2 before annihilation = 3.8326

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0723 0.9029 -1.5458 4.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3641 -135.6347 -145.2968 -0.0629 0.2803 -7.6121

JOB |

Energies

Energy Value Units
SCF Done: -1495.44940369 Eh
Zero-point correction 0.535211 Eh
Thermal correction to Energy 0.563752 Eh
Thermal correction to Enthalpy 0.564696 Eh
Thermal correction to Gibbs Free Energy 0.477994 Eh
Sum of electronic and zero-point Energies -1494.914193 Eh
Sum of electronic and thermal Energies -1494.885652 Eh
Sum of electronic and thermal Enthalpies -1494.884708 Eh
Sum of electronic and thermal Free Energies -1494.971409 Eh

Spin

S^2

S**2 before annihilation = 3.8326

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0725 0.9019 -1.5468 4.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3571 -135.6326 -145.2939 -0.0608 0.2830 -7.6119

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