GENERAL INFO

Title: 000090613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 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: -1037.77180674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4757 1.3652 -1.3116 3.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9757 -101.7511 -105.4270 -14.8083 5.7483 1.2889

JOB |

Energies

Energy Value Units
SCF Done: -1037.77179036 Eh
Zero-point correction 0.304967 Eh
Thermal correction to Energy 0.326703 Eh
Thermal correction to Enthalpy 0.327647 Eh
Thermal correction to Gibbs Free Energy 0.246578 Eh
Sum of electronic and zero-point Energies -1037.466823 Eh
Sum of electronic and thermal Energies -1037.445087 Eh
Sum of electronic and thermal Enthalpies -1037.444143 Eh
Sum of electronic and thermal Free Energies -1037.525213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6157 1.5302 0.5029 3.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4798 -100.9591 -103.3880 14.6249 -2.0531 -2.3618

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