GENERAL INFO

Title: A1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197433
Program: Gaussian 09 ES64L-G09RevD.01
Author: Yin, Fangqian
Formula: C15H35CrNP2
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: -1416.84616659 Eh

Spin

S^2

S**2 before annihilation = 3.8027

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0870 2.1518 -0.8420 2.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7940 -123.7410 -131.3962 -8.0746 4.6076 2.0912

JOB |

Energies

Energy Value Units
SCF Done: -1416.84616664 Eh
Zero-point correction 0.477852 Eh
Thermal correction to Energy 0.505900 Eh
Thermal correction to Enthalpy 0.506844 Eh
Thermal correction to Gibbs Free Energy 0.421569 Eh
Sum of electronic and zero-point Energies -1416.368315 Eh
Sum of electronic and thermal Energies -1416.340267 Eh
Sum of electronic and thermal Enthalpies -1416.339323 Eh
Sum of electronic and thermal Free Energies -1416.424597 Eh

Spin

S^2

S**2 before annihilation = 3.8027

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0869 2.1519 -0.8410 2.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7927 -123.7403 -131.3950 -8.0745 4.6057 2.0911

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