GENERAL INFO

Title: A1_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197432
Program: Gaussian 09 ES64L-G09RevD.01
Author: Yin, Fangqian
Formula: C15H35CrNP2
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: -1416.83569152 Eh

Spin

S^2

S**2 before annihilation = 3.8528

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8616 1.1768 0.6357 1.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1595 -126.6452 -130.8961 -6.4835 3.0311 4.2741

JOB |

Energies

Energy Value Units
SCF Done: -1416.83569158 Eh
Zero-point correction 0.477415 Eh
Thermal correction to Energy 0.505773 Eh
Thermal correction to Enthalpy 0.506717 Eh
Thermal correction to Gibbs Free Energy 0.420266 Eh
Sum of electronic and zero-point Energies -1416.358276 Eh
Sum of electronic and thermal Energies -1416.329918 Eh
Sum of electronic and thermal Enthalpies -1416.328974 Eh
Sum of electronic and thermal Free Energies -1416.415425 Eh

Spin

S^2

S**2 before annihilation = 3.8528

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8604 1.1752 0.6362 1.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1532 -126.6433 -130.8920 -6.4821 3.0332 4.2772

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