GENERAL INFO

Title: /LiB-TMP-no-ansiole B-3CH2SiMe3_XRD
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280941
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C12H33BSi3
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: -1370.49355884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1389 -0.1373 -0.0479 0.2011

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8615 -126.9065 -126.8691 -0.0900 -0.4962 0.0384

JOB |

Energies

Energy Value Units
SCF Done: -1370.49355884 Eh
Zero-point correction 0.426210 Eh
Thermal correction to Energy 0.454148 Eh
Thermal correction to Enthalpy 0.455092 Eh
Thermal correction to Gibbs Free Energy 0.369529 Eh
Sum of electronic and zero-point Energies -1370.067348 Eh
Sum of electronic and thermal Energies -1370.039411 Eh
Sum of electronic and thermal Enthalpies -1370.038467 Eh
Sum of electronic and thermal Free Energies -1370.124030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1389 -0.1373 -0.0479 0.2011

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8615 -126.9065 -126.8691 -0.0900 -0.4962 0.0384

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