GENERAL INFO

Title: 000054238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 N 1 O 1 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: -927.586938830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4762 -0.1746 0.1486 0.5285

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0259 -105.4482 -104.5223 -3.9567 2.7910 0.3353

JOB |

Energies

Energy Value Units
SCF Done: -927.586960711 Eh
Zero-point correction 0.333709 Eh
Thermal correction to Energy 0.352464 Eh
Thermal correction to Enthalpy 0.353408 Eh
Thermal correction to Gibbs Free Energy 0.285113 Eh
Sum of electronic and zero-point Energies -927.253252 Eh
Sum of electronic and thermal Energies -927.234497 Eh
Sum of electronic and thermal Enthalpies -927.233553 Eh
Sum of electronic and thermal Free Energies -927.301848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4764 -0.1905 0.1308 0.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0594 -105.4937 -104.4788 -4.2018 2.3696 0.2389

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