GENERAL INFO

Title: 000088992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 2 O 2 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: -864.273493623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0594 -1.0215 -0.0790 1.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8561 -82.4483 -96.0420 -0.2893 9.1024 1.2908

JOB |

Energies

Energy Value Units
SCF Done: -864.273513056 Eh
Zero-point correction 0.255512 Eh
Thermal correction to Energy 0.273795 Eh
Thermal correction to Enthalpy 0.274739 Eh
Thermal correction to Gibbs Free Energy 0.209884 Eh
Sum of electronic and zero-point Energies -864.018001 Eh
Sum of electronic and thermal Energies -863.999718 Eh
Sum of electronic and thermal Enthalpies -863.998774 Eh
Sum of electronic and thermal Free Energies -864.063629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0186 1.0271 -0.0154 1.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1472 -82.8568 -94.8502 0.0172 -10.4430 -0.0365

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