GENERAL INFO

Title: /LiB-TMP-no-ansiole Li-PMDETA-TMP-B-NHCH-frozen-ts-disp-b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280944
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: -2307.46619382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0115 3.3751 2.4887 15.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.1498 -268.8608 -272.3785 -5.1135 4.2414 -3.5896

JOB |

Energies

Energy Value Units
SCF Done: -2307.46619382 Eh
Zero-point correction 1.024907 Eh
Thermal correction to Energy 1.081450 Eh
Thermal correction to Enthalpy 1.082394 Eh
Thermal correction to Gibbs Free Energy 0.938244 Eh
Sum of electronic and zero-point Energies -2306.441287 Eh
Sum of electronic and thermal Energies -2306.384744 Eh
Sum of electronic and thermal Enthalpies -2306.383799 Eh
Sum of electronic and thermal Free Energies -2306.527950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0115 3.3751 2.4887 15.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.1498 -268.8608 -272.3785 -5.1135 4.2414 -3.5896

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