GENERAL INFO

Title: 000215314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23NO2Si
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: -1002.76538351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3525 -0.0941 -0.1212 0.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0913 -107.2883 -113.5085 -4.1200 -1.1724 6.4618

JOB |

Energies

Energy Value Units
SCF Done: -1002.76536172 Eh
Zero-point correction 0.333264 Eh
Thermal correction to Energy 0.354765 Eh
Thermal correction to Enthalpy 0.355709 Eh
Thermal correction to Gibbs Free Energy 0.281583 Eh
Sum of electronic and zero-point Energies -1002.432098 Eh
Sum of electronic and thermal Energies -1002.410597 Eh
Sum of electronic and thermal Enthalpies -1002.409653 Eh
Sum of electronic and thermal Free Energies -1002.483778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3562 -0.1175 -0.0821 0.3840

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1230 -104.1726 -116.8733 -4.1504 0.2167 3.0770

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