GENERAL INFO

Title: 000014024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 N 1 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: -962.603493503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4181 -0.0033 3.0096 5.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7631 -86.5596 -102.8617 -0.1182 -5.6151 0.1033

JOB |

Energies

Energy Value Units
SCF Done: -962.603497893 Eh
Zero-point correction 0.300193 Eh
Thermal correction to Energy 0.320785 Eh
Thermal correction to Enthalpy 0.321729 Eh
Thermal correction to Gibbs Free Energy 0.246733 Eh
Sum of electronic and zero-point Energies -962.303304 Eh
Sum of electronic and thermal Energies -962.282713 Eh
Sum of electronic and thermal Enthalpies -962.281769 Eh
Sum of electronic and thermal Free Energies -962.356765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4084 0.0059 -3.0238 5.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5784 -86.5582 -103.1043 0.0268 -6.4693 -0.0107

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