GENERAL INFO

Title: /figure_1 1I1LiE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319990
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C24H55LiN4Si
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: -1463.48273706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6417 6.2404 0.5064 6.7954

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1587 -196.5156 -197.5233 7.4325 0.7287 0.7532

JOB |

Energies

Energy Value Units
SCF Done: -1463.48273706 Eh
Zero-point correction 0.778546 Eh
Thermal correction to Energy 0.819431 Eh
Thermal correction to Enthalpy 0.820375 Eh
Thermal correction to Gibbs Free Energy 0.707659 Eh
Sum of electronic and zero-point Energies -1462.704191 Eh
Sum of electronic and thermal Energies -1462.663306 Eh
Sum of electronic and thermal Enthalpies -1462.662362 Eh
Sum of electronic and thermal Free Energies -1462.775078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6417 6.2404 0.5064 6.7954

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1587 -196.5157 -197.5234 7.4324 0.7287 0.7532

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