GENERAL INFO

Title: A0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197435
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: -1416.81336554 Eh

Spin

S^2

S**2 before annihilation = 3.7940

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9534 0.3402 1.1265 2.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9920 -124.5285 -127.3615 -0.8456 -1.4294 2.7220

JOB |

Energies

Energy Value Units
SCF Done: -1416.81336562 Eh
Zero-point correction 0.475298 Eh
Thermal correction to Energy 0.503839 Eh
Thermal correction to Enthalpy 0.504783 Eh
Thermal correction to Gibbs Free Energy 0.419248 Eh
Sum of electronic and zero-point Energies -1416.338068 Eh
Sum of electronic and thermal Energies -1416.309526 Eh
Sum of electronic and thermal Enthalpies -1416.308582 Eh
Sum of electronic and thermal Free Energies -1416.394117 Eh

Spin

S^2

S**2 before annihilation = 3.7940

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9543 0.3427 1.1271 2.2819

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9908 -124.5294 -127.3607 -0.8478 -1.4317 2.7188

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