GENERAL INFO

Title: 000080142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 25 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: -964.998587781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1652 -0.7745 1.6905 1.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6045 -91.6799 -107.8466 3.3970 -0.3221 1.7327

JOB |

Energies

Energy Value Units
SCF Done: -964.998571647 Eh
Zero-point correction 0.345647 Eh
Thermal correction to Energy 0.368218 Eh
Thermal correction to Enthalpy 0.369163 Eh
Thermal correction to Gibbs Free Energy 0.287396 Eh
Sum of electronic and zero-point Energies -964.652925 Eh
Sum of electronic and thermal Energies -964.630353 Eh
Sum of electronic and thermal Enthalpies -964.629409 Eh
Sum of electronic and thermal Free Energies -964.711175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1341 -0.7269 -1.7136 1.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1319 -91.0614 -108.1016 -3.2572 -0.3378 -1.2571

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