GENERAL INFO

Title: /LiB-TMP-no-ansiole LiB-boration_prod-XRD
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280947
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C21H55BLiN3Si3
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: -1898.41130474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3474 -0.9988 -0.9441 9.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8402 -209.9020 -208.6211 -3.3916 -3.7294 1.9465

JOB |

Energies

Energy Value Units
SCF Done: -1898.41130474 Eh
Zero-point correction 0.750626 Eh
Thermal correction to Energy 0.793382 Eh
Thermal correction to Enthalpy 0.794326 Eh
Thermal correction to Gibbs Free Energy 0.680462 Eh
Sum of electronic and zero-point Energies -1897.660679 Eh
Sum of electronic and thermal Energies -1897.617923 Eh
Sum of electronic and thermal Enthalpies -1897.616978 Eh
Sum of electronic and thermal Free Energies -1897.730843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3474 -0.9988 -0.9441 9.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8402 -209.9019 -208.6211 -3.3916 -3.7294 1.9465

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