GENERAL INFO

Title: N3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197449
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: -1494.28561592 Eh

Spin

S^2

S**2 before annihilation = 3.8397

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5305 -0.8004 -0.1373 2.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6073 -131.7891 -146.8419 -7.7647 0.8625 1.8808

JOB |

Energies

Energy Value Units
SCF Done: -1494.28561595 Eh
Zero-point correction 0.520465 Eh
Thermal correction to Energy 0.548299 Eh
Thermal correction to Enthalpy 0.549243 Eh
Thermal correction to Gibbs Free Energy 0.462075 Eh
Sum of electronic and zero-point Energies -1493.765151 Eh
Sum of electronic and thermal Energies -1493.737317 Eh
Sum of electronic and thermal Enthalpies -1493.736372 Eh
Sum of electronic and thermal Free Energies -1493.823541 Eh

Spin

S^2

S**2 before annihilation = 3.8397

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5319 -0.8004 -0.1364 2.6589

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6113 -131.7944 -146.8435 -7.7667 0.8633 1.8810

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