GENERAL INFO

Title: 000093530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 N 3 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: -1304.03524127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4122 -1.1024 1.8167 2.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5285 -124.4139 -138.6232 -3.7917 0.2925 4.3086

JOB |

Energies

Energy Value Units
SCF Done: -1304.03524133 Eh
Zero-point correction 0.420389 Eh
Thermal correction to Energy 0.451537 Eh
Thermal correction to Enthalpy 0.452481 Eh
Thermal correction to Gibbs Free Energy 0.349046 Eh
Sum of electronic and zero-point Energies -1303.614852 Eh
Sum of electronic and thermal Energies -1303.583705 Eh
Sum of electronic and thermal Enthalpies -1303.582761 Eh
Sum of electronic and thermal Free Energies -1303.686195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1207 1.0615 -1.8815 2.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4253 -124.9759 -139.0093 0.9036 1.0186 3.3780

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