GENERAL INFO

Title: 000138134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: -1103.82832191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8240 -0.0197 0.0110 0.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8977 -106.5450 -108.2470 0.0884 -0.1192 2.9709

JOB |

Energies

Energy Value Units
SCF Done: -1103.82834758 Eh
Zero-point correction 0.316548 Eh
Thermal correction to Energy 0.337857 Eh
Thermal correction to Enthalpy 0.338801 Eh
Thermal correction to Gibbs Free Energy 0.267144 Eh
Sum of electronic and zero-point Energies -1103.511800 Eh
Sum of electronic and thermal Energies -1103.490491 Eh
Sum of electronic and thermal Enthalpies -1103.489547 Eh
Sum of electronic and thermal Free Energies -1103.561204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8237 0.0019 -0.0011 0.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4617 -106.2500 -108.5461 0.0040 0.0000 2.8717

Report data Creative Commons License
This HTML file Creative Commons License