GENERAL INFO

Title: A7-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197412
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: -1418.05615426 Eh

Spin

S^2

S**2 before annihilation = 3.8372

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2420 1.2365 1.4646 1.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6819 -125.7796 -131.3750 -4.4154 4.2216 0.9962

JOB |

Energies

Energy Value Units
SCF Done: -1418.05615434 Eh
Zero-point correction 0.495769 Eh
Thermal correction to Energy 0.525200 Eh
Thermal correction to Enthalpy 0.526144 Eh
Thermal correction to Gibbs Free Energy 0.437258 Eh
Sum of electronic and zero-point Energies -1417.560385 Eh
Sum of electronic and thermal Energies -1417.530954 Eh
Sum of electronic and thermal Enthalpies -1417.530010 Eh
Sum of electronic and thermal Free Energies -1417.618896 Eh

Spin

S^2

S**2 before annihilation = 3.8371

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2434 1.2350 1.4651 1.9316

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6726 -125.7728 -131.3726 -4.4131 4.2196 0.9954

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