GENERAL INFO

Title: d-I4Et_Et3Si_deprotonated
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479553
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C6H14Si
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: -526.447237210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2446 0.5534 -0.2524 1.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3598 -51.0539 -53.9355 -0.7318 -0.9405 -0.1120

JOB |

Energies

Energy Value Units
SCF Done: -526.447237211 Eh
Zero-point correction 0.187420 Eh
Thermal correction to Energy 0.198282 Eh
Thermal correction to Enthalpy 0.199226 Eh
Thermal correction to Gibbs Free Energy 0.150880 Eh
Sum of electronic and zero-point Energies -526.259817 Eh
Sum of electronic and thermal Energies -526.248955 Eh
Sum of electronic and thermal Enthalpies -526.248011 Eh
Sum of electronic and thermal Free Energies -526.296357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2446 0.5534 -0.2524 1.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3598 -51.0539 -53.9355 -0.7318 -0.9405 -0.1120

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