GENERAL INFO

Title: 000015659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11285
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: -941.753383471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3169 0.8044 -3.0580 3.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9331 -81.7530 -102.4523 -2.5034 6.0383 1.5725

JOB |

Energies

Energy Value Units
SCF Done: -941.753363976 Eh
Zero-point correction 0.306174 Eh
Thermal correction to Energy 0.327903 Eh
Thermal correction to Enthalpy 0.328847 Eh
Thermal correction to Gibbs Free Energy 0.250688 Eh
Sum of electronic and zero-point Energies -941.447190 Eh
Sum of electronic and thermal Energies -941.425461 Eh
Sum of electronic and thermal Enthalpies -941.424517 Eh
Sum of electronic and thermal Free Energies -941.502676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3200 -0.8900 3.0336 3.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0793 -81.7913 -102.6283 2.5169 -6.4640 2.1702

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