GENERAL INFO

Title: A2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197430
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: -1416.85632564 Eh

Spin

S^2

S**2 before annihilation = 3.8283

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1308 -1.2583 -0.5404 1.7760

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3886 -122.7628 -129.6406 2.5590 4.5627 4.7303

JOB |

Energies

Energy Value Units
SCF Done: -1416.85632565 Eh
Zero-point correction 0.476924 Eh
Thermal correction to Energy 0.505831 Eh
Thermal correction to Enthalpy 0.506775 Eh
Thermal correction to Gibbs Free Energy 0.418824 Eh
Sum of electronic and zero-point Energies -1416.379401 Eh
Sum of electronic and thermal Energies -1416.350494 Eh
Sum of electronic and thermal Enthalpies -1416.349550 Eh
Sum of electronic and thermal Free Energies -1416.437502 Eh

Spin

S^2

S**2 before annihilation = 3.8283

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1306 -1.2576 -0.5404 1.7754

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3866 -122.7615 -129.6400 2.5575 4.5620 4.7302

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