GENERAL INFO

Title: A2-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197425
Program: Gaussian 09 ES64L-G09RevD.01
Author: Yin, Fangqian
Formula: C13H33CrNP2
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: -1339.46006698 Eh

Spin

S^2

S**2 before annihilation = 3.8123

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4980 0.8916 -2.9602 3.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1597 -109.7094 -121.4720 1.4539 11.6778 6.2444

JOB |

Energies

Energy Value Units
SCF Done: -1339.46006701 Eh
Zero-point correction 0.444992 Eh
Thermal correction to Energy 0.471377 Eh
Thermal correction to Enthalpy 0.472321 Eh
Thermal correction to Gibbs Free Energy 0.390463 Eh
Sum of electronic and zero-point Energies -1339.015075 Eh
Sum of electronic and thermal Energies -1338.988690 Eh
Sum of electronic and thermal Enthalpies -1338.987746 Eh
Sum of electronic and thermal Free Energies -1339.069604 Eh

Spin

S^2

S**2 before annihilation = 3.8123

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4984 0.8906 -2.9567 3.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1554 -109.7098 -121.4690 1.4551 11.6720 6.2425

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