GENERAL INFO

Title: 000110752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 22 N 2 O 3 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: -941.766834605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3539 -1.1071 0.7202 3.6046

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5023 -91.7337 -86.9470 -0.8553 5.8235 2.8053

JOB |

Energies

Energy Value Units
SCF Done: -941.766843133 Eh
Zero-point correction 0.307426 Eh
Thermal correction to Energy 0.328571 Eh
Thermal correction to Enthalpy 0.329515 Eh
Thermal correction to Gibbs Free Energy 0.255624 Eh
Sum of electronic and zero-point Energies -941.459417 Eh
Sum of electronic and thermal Energies -941.438272 Eh
Sum of electronic and thermal Enthalpies -941.437328 Eh
Sum of electronic and thermal Free Energies -941.511219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2957 0.7529 -1.2509 3.6046

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7103 -87.8244 -90.9189 -2.0590 -5.6870 3.6150

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