GENERAL INFO

Title: 000209905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 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: -1042.16401413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6605 -0.7189 0.3592 3.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6064 -107.5651 -117.1748 -14.0152 9.3813 -0.0611

JOB |

Energies

Energy Value Units
SCF Done: -1042.16398231 Eh
Zero-point correction 0.376040 Eh
Thermal correction to Energy 0.397157 Eh
Thermal correction to Enthalpy 0.398101 Eh
Thermal correction to Gibbs Free Energy 0.320556 Eh
Sum of electronic and zero-point Energies -1041.787942 Eh
Sum of electronic and thermal Energies -1041.766825 Eh
Sum of electronic and thermal Enthalpies -1041.765881 Eh
Sum of electronic and thermal Free Energies -1041.843426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6610 0.6844 0.4180 3.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7106 -108.2332 -116.2670 -15.4073 -8.1283 -0.5494

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