GENERAL INFO

Title: /LiB-TMP-no-ansiole LiB-lithation_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280942
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: -1898.39837875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7063 2.2911 -4.5528 9.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6824 -209.0592 -211.1724 -2.1421 5.2946 4.2554

JOB |

Energies

Energy Value Units
SCF Done: -1898.39837875 Eh
Zero-point correction 0.749192 Eh
Thermal correction to Energy 0.793371 Eh
Thermal correction to Enthalpy 0.794315 Eh
Thermal correction to Gibbs Free Energy 0.674953 Eh
Sum of electronic and zero-point Energies -1897.649186 Eh
Sum of electronic and thermal Energies -1897.605008 Eh
Sum of electronic and thermal Enthalpies -1897.604064 Eh
Sum of electronic and thermal Free Energies -1897.723426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7064 2.2910 -4.5528 9.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6822 -209.0591 -211.1723 -2.1421 5.2947 4.2554

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