GENERAL INFO

Title: /LITHIUM/TS 2a2pin-Li-aduct
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/870
Program: Gaussian 16 ES64L-G16RevA.03
Author: Maza Quiroga, Ricardo José
Formula: C14H27B2LiO5
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -983.127174185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0376 6.6101 -2.5259 7.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0154 -131.4787 -129.1594 -0.0631 0.0098 -0.3935

JOB |

Energies

Energy Value Units
SCF Done: -983.127174185 Eh
Zero-point correction 0.415044 Eh
Thermal correction to Energy 0.440191 Eh
Thermal correction to Enthalpy 0.441135 Eh
Thermal correction to Gibbs Free Energy 0.362661 Eh
Sum of electronic and zero-point Energies -982.712130 Eh
Sum of electronic and thermal Energies -982.686983 Eh
Sum of electronic and thermal Enthalpies -982.686039 Eh
Sum of electronic and thermal Free Energies -982.764513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0376 6.6101 -2.5259 7.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0154 -131.4788 -129.1594 -0.0631 0.0098 -0.3935

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