GENERAL INFO

Title: 000081705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 N 2 O 2 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: -1270.20481277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3590 -0.1558 -0.0001 0.3914

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1348 -112.6231 -118.0711 -1.4577 0.0004 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1270.20481314 Eh
Zero-point correction 0.311969 Eh
Thermal correction to Energy 0.336105 Eh
Thermal correction to Enthalpy 0.337049 Eh
Thermal correction to Gibbs Free Energy 0.257708 Eh
Sum of electronic and zero-point Energies -1269.892844 Eh
Sum of electronic and thermal Energies -1269.868708 Eh
Sum of electronic and thermal Enthalpies -1269.867764 Eh
Sum of electronic and thermal Free Energies -1269.947105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3585 0.1570 0.0001 0.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1142 -112.5720 -118.0711 1.3599 -0.0005 0.0003

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