GENERAL INFO

Title: N5-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197436
Program: Gaussian 09 ES64L-G09RevD.01
Author: Yin, Fangqian
Formula: C17H39CrNP2
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: -1495.46742254 Eh

Spin

S^2

S**2 before annihilation = 3.8383

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5373 -0.7858 0.4309 1.7795

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6074 -139.1319 -145.6007 3.0546 0.2428 -1.7517

JOB |

Energies

Energy Value Units
SCF Done: -1495.46742261 Eh
Zero-point correction 0.534483 Eh
Thermal correction to Energy 0.563985 Eh
Thermal correction to Enthalpy 0.564929 Eh
Thermal correction to Gibbs Free Energy 0.475640 Eh
Sum of electronic and zero-point Energies -1494.932940 Eh
Sum of electronic and thermal Energies -1494.903438 Eh
Sum of electronic and thermal Enthalpies -1494.902493 Eh
Sum of electronic and thermal Free Energies -1494.991782 Eh

Spin

S^2

S**2 before annihilation = 3.8383

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5344 -0.7860 0.4291 1.7766

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6041 -139.1360 -145.6032 3.0492 0.2423 -1.7521

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