GENERAL INFO

Title: /NaB-TMP-no-ansiole NaB-boration_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280949
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C21H55BN3Si3Na
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: -2053.13320974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7546 -0.9419 -0.0312 10.7958

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8574 -213.8837 -214.2225 -2.5593 -1.5777 1.3548

JOB |

Energies

Energy Value Units
SCF Done: -2053.13320974 Eh
Zero-point correction 0.748563 Eh
Thermal correction to Energy 0.792181 Eh
Thermal correction to Enthalpy 0.793125 Eh
Thermal correction to Gibbs Free Energy 0.675374 Eh
Sum of electronic and zero-point Energies -2052.384647 Eh
Sum of electronic and thermal Energies -2052.341029 Eh
Sum of electronic and thermal Enthalpies -2052.340085 Eh
Sum of electronic and thermal Free Energies -2052.457836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7546 -0.9419 -0.0312 10.7958

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8575 -213.8838 -214.2225 -2.5593 -1.5777 1.3548

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