GENERAL INFO

Title: /LiB-TMP-no-ansiole Li-PMDETA-TMP-B-NHCH-frozen-ts-disp-f
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280945
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: -2307.46726284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0333 -0.8994 -5.8305 7.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.7983 -271.3633 -276.5628 0.6760 13.9061 -3.7941

JOB |

Energies

Energy Value Units
SCF Done: -2307.46726284 Eh
Zero-point correction 1.023686 Eh
Thermal correction to Energy 1.079992 Eh
Thermal correction to Enthalpy 1.080936 Eh
Thermal correction to Gibbs Free Energy 0.937189 Eh
Sum of electronic and zero-point Energies -2306.443577 Eh
Sum of electronic and thermal Energies -2306.387271 Eh
Sum of electronic and thermal Enthalpies -2306.386327 Eh
Sum of electronic and thermal Free Energies -2306.530074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0333 -0.8994 -5.8305 7.7549

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.7983 -271.3633 -276.5628 0.6759 13.9061 -3.7941

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