GENERAL INFO

Title: 000094463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -926.113864183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1189 -0.9086 -0.4077 12.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.7704 -85.1360 -80.7073 -3.5908 3.1577 1.6452

JOB |

Energies

Energy Value Units
SCF Done: -926.113815472 Eh
Zero-point correction 0.331783 Eh
Thermal correction to Energy 0.353331 Eh
Thermal correction to Enthalpy 0.354275 Eh
Thermal correction to Gibbs Free Energy 0.276695 Eh
Sum of electronic and zero-point Energies -925.782033 Eh
Sum of electronic and thermal Energies -925.760485 Eh
Sum of electronic and thermal Enthalpies -925.759541 Eh
Sum of electronic and thermal Free Energies -925.837120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2751 -0.8839 0.5810 12.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.0368 -82.0418 -83.7222 -1.3438 3.8603 2.5208

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