GENERAL INFO

Title: 000094704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 N 2 O 4 Si 1
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: -1171.48974951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -2.4827 -0.0003 2.4827

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6998 -113.3111 -124.2952 0.0068 -1.2483 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1171.48974565 Eh
Zero-point correction 0.373236 Eh
Thermal correction to Energy 0.400408 Eh
Thermal correction to Enthalpy 0.401352 Eh
Thermal correction to Gibbs Free Energy 0.310170 Eh
Sum of electronic and zero-point Energies -1171.116510 Eh
Sum of electronic and thermal Energies -1171.089338 Eh
Sum of electronic and thermal Enthalpies -1171.088394 Eh
Sum of electronic and thermal Free Energies -1171.179575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -2.4826 0.0001 2.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6890 -112.4088 -124.3061 -0.0002 -1.1309 0.0003

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