GENERAL INFO

Title: /135 135_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476943
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: H11BINSi3
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: -1252.17864364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1861 0.1370 1.6664 5.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2018 -81.7149 -84.9826 0.2662 2.8297 -0.4259

JOB |

Energies

Energy Value Units
SCF Done: -1252.17864364 Eh
Zero-point correction 0.108541 Eh
Thermal correction to Energy 0.119226 Eh
Thermal correction to Enthalpy 0.120170 Eh
Thermal correction to Gibbs Free Energy 0.071470 Eh
Sum of electronic and zero-point Energies -1252.070102 Eh
Sum of electronic and thermal Energies -1252.059418 Eh
Sum of electronic and thermal Enthalpies -1252.058473 Eh
Sum of electronic and thermal Free Energies -1252.107173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1861 0.1370 1.6664 5.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2018 -81.7149 -84.9826 0.2662 2.8297 -0.4259

JOB |

Energies

Energy Value Units
SCF Done: -1252.59193666 Eh

Energy Value Units
HF -1252.5919367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0605 0.1224 1.5058 5.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5630 -81.9294 -85.0112 0.2225 2.5308 -0.3855

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