GENERAL INFO

Title: M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197478
Program: Gaussian 09 ES64L-G09RevD.01
Author: Yin, Fangqian
Formula: C15H33CrNP2
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: -1415.64764342 Eh

Spin

S^2

S**2 before annihilation = 3.8172

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0733 -1.6330 -0.7700 2.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2802 -122.8772 -132.3008 -8.1263 0.5340 0.8619

JOB |

Energies

Energy Value Units
SCF Done: -1415.64764348 Eh
Zero-point correction 0.458058 Eh
Thermal correction to Energy 0.483301 Eh
Thermal correction to Enthalpy 0.484245 Eh
Thermal correction to Gibbs Free Energy 0.403976 Eh
Sum of electronic and zero-point Energies -1415.189585 Eh
Sum of electronic and thermal Energies -1415.164343 Eh
Sum of electronic and thermal Enthalpies -1415.163398 Eh
Sum of electronic and thermal Free Energies -1415.243668 Eh

Spin

S^2

S**2 before annihilation = 3.8172

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0729 -1.6314 -0.7681 2.0982

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2728 -122.8795 -132.3005 -8.1242 0.5359 0.8617

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