GENERAL INFO

Title: 000169238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: -1038.91157475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7974 0.9051 1.9827 2.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2480 -94.2214 -109.6667 -3.7168 1.0680 -2.4963

JOB |

Energies

Energy Value Units
SCF Done: -1038.91150750 Eh
Zero-point correction 0.329553 Eh
Thermal correction to Energy 0.351290 Eh
Thermal correction to Enthalpy 0.352234 Eh
Thermal correction to Gibbs Free Energy 0.273965 Eh
Sum of electronic and zero-point Energies -1038.581954 Eh
Sum of electronic and thermal Energies -1038.560218 Eh
Sum of electronic and thermal Enthalpies -1038.559274 Eh
Sum of electronic and thermal Free Energies -1038.637543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7981 -0.8355 -2.0139 2.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7255 -94.2552 -110.0347 4.6987 -0.4474 -1.3728

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