GENERAL INFO

Title: A6_-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197414
Program: Gaussian 09 ES64L-G09RevD.01
Author: Yin, Fangqian
Formula: C15H37CrNP2
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: -1418.04019923 Eh

Spin

S^2

S**2 before annihilation = 3.8509

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4669 0.5895 1.8957 2.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6722 -124.4123 -134.0436 0.0442 -0.6011 2.3477

JOB |

Energies

Energy Value Units
SCF Done: -1418.04019925 Eh
Zero-point correction 0.494155 Eh
Thermal correction to Energy 0.523662 Eh
Thermal correction to Enthalpy 0.524607 Eh
Thermal correction to Gibbs Free Energy 0.435448 Eh
Sum of electronic and zero-point Energies -1417.546044 Eh
Sum of electronic and thermal Energies -1417.516537 Eh
Sum of electronic and thermal Enthalpies -1417.515593 Eh
Sum of electronic and thermal Free Energies -1417.604751 Eh

Spin

S^2

S**2 before annihilation = 3.8509

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4673 0.5913 1.8952 2.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6770 -124.4138 -134.0433 0.0391 -0.5989 2.3478

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