GENERAL INFO

Title: 000142019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 1 Si 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1064.53837231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0101 1.5604 -0.0074 1.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5027 -97.3075 -104.8948 -0.0199 -0.0354 -0.0593

JOB |

Energies

Energy Value Units
SCF Done: -1064.53837310 Eh
Zero-point correction 0.287133 Eh
Thermal correction to Energy 0.306111 Eh
Thermal correction to Enthalpy 0.307055 Eh
Thermal correction to Gibbs Free Energy 0.241017 Eh
Sum of electronic and zero-point Energies -1064.251240 Eh
Sum of electronic and thermal Energies -1064.232262 Eh
Sum of electronic and thermal Enthalpies -1064.231318 Eh
Sum of electronic and thermal Free Energies -1064.297356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 1.5604 0.0043 1.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5024 -96.7538 -104.8954 -0.0006 0.0086 0.0025

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