GENERAL INFO

Title: M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197480
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: -1415.67874425 Eh

Spin

S^2

S**2 before annihilation = 3.8395

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7537 2.0845 0.6506 2.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4229 -119.6368 -133.4825 6.6158 2.7139 0.6649

JOB |

Energies

Energy Value Units
SCF Done: -1415.67874428 Eh
Zero-point correction 0.462972 Eh
Thermal correction to Energy 0.488321 Eh
Thermal correction to Enthalpy 0.489265 Eh
Thermal correction to Gibbs Free Energy 0.408090 Eh
Sum of electronic and zero-point Energies -1415.215772 Eh
Sum of electronic and thermal Energies -1415.190423 Eh
Sum of electronic and thermal Enthalpies -1415.189479 Eh
Sum of electronic and thermal Free Energies -1415.270654 Eh

Spin

S^2

S**2 before annihilation = 3.8395

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7516 2.0833 0.6506 2.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4092 -119.6274 -133.4802 6.6131 2.7130 0.6662

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