GENERAL INFO

Title: N2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197451
Program: Gaussian 09 ES64L-G09RevD.01
Author: Yin, Fangqian
Formula: C17H37CrNP2
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: -1494.25682322 Eh

Spin

S^2

S**2 before annihilation = 3.8201

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2061 2.8245 -0.0108 3.5839

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4806 -133.3573 -147.2668 8.9776 0.7676 1.1460

JOB |

Energies

Energy Value Units
SCF Done: -1494.25682323 Eh
Zero-point correction 0.514144 Eh
Thermal correction to Energy 0.542123 Eh
Thermal correction to Enthalpy 0.543067 Eh
Thermal correction to Gibbs Free Energy 0.456130 Eh
Sum of electronic and zero-point Energies -1493.742679 Eh
Sum of electronic and thermal Energies -1493.714701 Eh
Sum of electronic and thermal Enthalpies -1493.713756 Eh
Sum of electronic and thermal Free Energies -1493.800693 Eh

Spin

S^2

S**2 before annihilation = 3.8201

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2054 2.8249 -0.0105 3.5839

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4773 -133.3562 -147.2659 8.9771 0.7662 1.1464

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