GENERAL INFO

Title: 000200458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 1 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: -923.368519382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2907 -0.1276 -0.6397 6.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9196 -91.8099 -91.4153 0.0677 -0.3080 0.0929

JOB |

Energies

Energy Value Units
SCF Done: -923.368572158 Eh
Zero-point correction 0.280515 Eh
Thermal correction to Energy 0.295639 Eh
Thermal correction to Enthalpy 0.296583 Eh
Thermal correction to Gibbs Free Energy 0.239637 Eh
Sum of electronic and zero-point Energies -923.088057 Eh
Sum of electronic and thermal Energies -923.072933 Eh
Sum of electronic and thermal Enthalpies -923.071989 Eh
Sum of electronic and thermal Free Energies -923.128935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2692 -0.0064 0.8345 6.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2771 -91.8306 -91.3512 -0.0132 -0.5879 0.0179

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