GENERAL INFO

Title: M0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197481
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: -1415.66992712 Eh

Spin

S^2

S**2 before annihilation = 3.8139

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3909 0.5712 -1.9120 2.4324

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2158 -121.8481 -131.0690 0.1240 -2.7476 -3.1860

JOB |

Energies

Energy Value Units
SCF Done: -1415.66992718 Eh
Zero-point correction 0.462725 Eh
Thermal correction to Energy 0.487336 Eh
Thermal correction to Enthalpy 0.488280 Eh
Thermal correction to Gibbs Free Energy 0.409562 Eh
Sum of electronic and zero-point Energies -1415.207202 Eh
Sum of electronic and thermal Energies -1415.182592 Eh
Sum of electronic and thermal Enthalpies -1415.181647 Eh
Sum of electronic and thermal Free Energies -1415.260365 Eh

Spin

S^2

S**2 before annihilation = 3.8139

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3908 0.5705 -1.9115 2.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2125 -121.8472 -131.0679 0.1225 -2.7470 -3.1852

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