GENERAL INFO

Title: 000289301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23NOSi
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: -851.507545426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0329 1.0000 -1.6447 2.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8155 -91.1285 -93.9355 0.8942 -0.9810 2.9662

JOB |

Energies

Energy Value Units
SCF Done: -851.507535299 Eh
Zero-point correction 0.314082 Eh
Thermal correction to Energy 0.335326 Eh
Thermal correction to Enthalpy 0.336271 Eh
Thermal correction to Gibbs Free Energy 0.263815 Eh
Sum of electronic and zero-point Energies -851.193454 Eh
Sum of electronic and thermal Energies -851.172209 Eh
Sum of electronic and thermal Enthalpies -851.171265 Eh
Sum of electronic and thermal Free Energies -851.243720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0402 0.1340 -1.9128 2.7998

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3123 -90.2661 -95.6766 -1.2246 -2.4638 1.7980

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