GENERAL INFO

Title: 000070603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 1 O 2 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: -848.194548624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3379 1.1365 1.0134 4.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1123 -84.1649 -86.5920 4.8688 4.9267 -4.2575

JOB |

Energies

Energy Value Units
SCF Done: -848.194455672 Eh
Zero-point correction 0.267061 Eh
Thermal correction to Energy 0.286098 Eh
Thermal correction to Enthalpy 0.287042 Eh
Thermal correction to Gibbs Free Energy 0.214887 Eh
Sum of electronic and zero-point Energies -847.927394 Eh
Sum of electronic and thermal Energies -847.908358 Eh
Sum of electronic and thermal Enthalpies -847.907413 Eh
Sum of electronic and thermal Free Energies -847.979569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3458 -1.0280 -1.0910 4.5971

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2113 -84.5134 -86.2503 -4.0627 -6.0524 -4.3530

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