GENERAL INFO

Title: 000005846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -1053.58896902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3544 -0.5583 -0.2454 1.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1280 -106.7659 -117.2977 0.7411 0.9702 4.0797

JOB |

Energies

Energy Value Units
SCF Done: -1053.58900197 Eh
Zero-point correction 0.281227 Eh
Thermal correction to Energy 0.299716 Eh
Thermal correction to Enthalpy 0.300661 Eh
Thermal correction to Gibbs Free Energy 0.235683 Eh
Sum of electronic and zero-point Energies -1053.307775 Eh
Sum of electronic and thermal Energies -1053.289286 Eh
Sum of electronic and thermal Enthalpies -1053.288341 Eh
Sum of electronic and thermal Free Energies -1053.353319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1801 -0.4230 0.7961 1.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4421 -115.1082 -109.1414 1.6500 -1.4517 -5.8393

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