GENERAL INFO

Title: A1-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197427
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: -1339.43136146 Eh

Spin

S^2

S**2 before annihilation = 3.7952

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8294 -2.0715 2.0273 3.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4812 -110.5622 -123.0338 8.2966 -1.4346 7.8954

JOB |

Energies

Energy Value Units
SCF Done: -1339.43136153 Eh
Zero-point correction 0.439605 Eh
Thermal correction to Energy 0.466307 Eh
Thermal correction to Enthalpy 0.467251 Eh
Thermal correction to Gibbs Free Energy 0.385104 Eh
Sum of electronic and zero-point Energies -1338.991757 Eh
Sum of electronic and thermal Energies -1338.965054 Eh
Sum of electronic and thermal Enthalpies -1338.964110 Eh
Sum of electronic and thermal Free Energies -1339.046257 Eh

Spin

S^2

S**2 before annihilation = 3.7952

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8298 -2.0714 2.0271 3.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4778 -110.5588 -123.0321 8.2960 -1.4352 7.8960

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