GENERAL INFO

Title: A3-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197423
Program: Gaussian 09 ES64L-G09RevD.01
Author: Yin, Fangqian
Formula: C13H33CrNP2
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: -1339.43255751 Eh

Spin

S^2

S**2 before annihilation = 3.8068

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8519 2.1145 -0.0558 2.2803

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7966 -112.2462 -123.3228 -6.5625 -0.8368 1.9082

JOB |

Energies

Energy Value Units
SCF Done: -1339.43255760 Eh
Zero-point correction 0.439348 Eh
Thermal correction to Energy 0.465222 Eh
Thermal correction to Enthalpy 0.466166 Eh
Thermal correction to Gibbs Free Energy 0.385757 Eh
Sum of electronic and zero-point Energies -1338.993210 Eh
Sum of electronic and thermal Energies -1338.967336 Eh
Sum of electronic and thermal Enthalpies -1338.966392 Eh
Sum of electronic and thermal Free Energies -1339.046800 Eh

Spin

S^2

S**2 before annihilation = 3.8068

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8506 2.1150 -0.0566 2.2803

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7936 -112.2425 -123.3227 -6.5640 -0.8354 1.9089

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