GENERAL INFO

Title: /LiB-TMP-no-ansiole LiB_int-1-Lib
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280946
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C30H74BLiN4Si3
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: -2307.48157222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1981 -5.6353 -0.0785 7.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.1351 -279.2900 -270.6453 -15.8373 -1.5554 0.1495

JOB |

Energies

Energy Value Units
SCF Done: -2307.48157222 Eh
Zero-point correction 1.022007 Eh
Thermal correction to Energy 1.079170 Eh
Thermal correction to Enthalpy 1.080114 Eh
Thermal correction to Gibbs Free Energy 0.932095 Eh
Sum of electronic and zero-point Energies -2306.459565 Eh
Sum of electronic and thermal Energies -2306.402403 Eh
Sum of electronic and thermal Enthalpies -2306.401458 Eh
Sum of electronic and thermal Free Energies -2306.549477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1981 -5.6353 -0.0785 7.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.1352 -279.2900 -270.6453 -15.8373 -1.5554 0.1495

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