GENERAL INFO

Title: 000108743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 1 O 4 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: -1113.85559689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7180 -0.0569 -3.0919 3.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2154 -108.6518 -117.2895 -0.8702 -4.4708 1.0413

JOB |

Energies

Energy Value Units
SCF Done: -1113.85548058 Eh
Zero-point correction 0.316897 Eh
Thermal correction to Energy 0.340550 Eh
Thermal correction to Enthalpy 0.341495 Eh
Thermal correction to Gibbs Free Energy 0.258170 Eh
Sum of electronic and zero-point Energies -1113.538584 Eh
Sum of electronic and thermal Energies -1113.514930 Eh
Sum of electronic and thermal Enthalpies -1113.513986 Eh
Sum of electronic and thermal Free Energies -1113.597310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7179 -0.4825 3.0563 3.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7498 -108.6317 -117.5593 0.3814 -3.2831 0.2882

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