GENERAL INFO

Title: 000077008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 1 O 4 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: -959.278633708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4394 2.2820 -0.5499 7.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2022 -90.0136 -89.0653 -4.4008 1.5971 0.1638

JOB |

Energies

Energy Value Units
SCF Done: -959.278652264 Eh
Zero-point correction 0.257511 Eh
Thermal correction to Energy 0.272350 Eh
Thermal correction to Enthalpy 0.273295 Eh
Thermal correction to Gibbs Free Energy 0.215474 Eh
Sum of electronic and zero-point Energies -959.021142 Eh
Sum of electronic and thermal Energies -959.006302 Eh
Sum of electronic and thermal Enthalpies -959.005358 Eh
Sum of electronic and thermal Free Energies -959.063178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3967 -2.4785 -0.0329 7.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4257 -90.2189 -89.0595 4.3173 -0.0229 -0.1392

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