GENERAL INFO

Title: A5-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197417
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: -1418.02292157 Eh

Spin

S^2

S**2 before annihilation = 3.8128

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2586 2.1623 -1.1624 2.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8183 -127.3224 -132.7397 -6.6821 4.5696 -0.0065

JOB |

Energies

Energy Value Units
SCF Done: -1418.02292158 Eh
Zero-point correction 0.493720 Eh
Thermal correction to Energy 0.523191 Eh
Thermal correction to Enthalpy 0.524136 Eh
Thermal correction to Gibbs Free Energy 0.436315 Eh
Sum of electronic and zero-point Energies -1417.529202 Eh
Sum of electronic and thermal Energies -1417.499730 Eh
Sum of electronic and thermal Enthalpies -1417.498786 Eh
Sum of electronic and thermal Free Energies -1417.586607 Eh

Spin

S^2

S**2 before annihilation = 3.8128

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2585 2.1623 -1.1624 2.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8207 -127.3227 -132.7406 -6.6831 4.5688 -0.0068

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