GENERAL INFO

Title: /LiB-TMP-no-ansiole Li-PMDETA-TMP-B-NHCH-frozen-ts-b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280943
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C30H74BLiN4Si3
Calculation type: Geometry optimization TS
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: -2307.44585904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8430 3.4163 -1.7918 10.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.0638 -271.5261 -274.5240 -5.3120 7.3731 -0.9670

JOB |

Energies

Energy Value Units
SCF Done: -2307.44585904 Eh
Zero-point correction 1.021137 Eh
Thermal correction to Energy 1.076381 Eh
Thermal correction to Enthalpy 1.077325 Eh
Thermal correction to Gibbs Free Energy 0.937556 Eh
Sum of electronic and zero-point Energies -2306.424722 Eh
Sum of electronic and thermal Energies -2306.369478 Eh
Sum of electronic and thermal Enthalpies -2306.368534 Eh
Sum of electronic and thermal Free Energies -2306.508303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8430 3.4163 -1.7918 10.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.0638 -271.5261 -274.5241 -5.3120 7.3731 -0.9670

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