GENERAL INFO

Title: 000118583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -920.974695201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3567 0.0003 1.5712 4.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7505 -85.2979 -88.6971 0.0013 6.8209 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -920.974684498 Eh
Zero-point correction 0.230197 Eh
Thermal correction to Energy 0.248196 Eh
Thermal correction to Enthalpy 0.249140 Eh
Thermal correction to Gibbs Free Energy 0.181530 Eh
Sum of electronic and zero-point Energies -920.744487 Eh
Sum of electronic and thermal Energies -920.726489 Eh
Sum of electronic and thermal Enthalpies -920.725545 Eh
Sum of electronic and thermal Free Energies -920.793154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3728 -0.0003 1.5261 4.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9485 -85.2978 -88.6563 0.0015 -6.8233 -0.0014

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