GENERAL INFO

Title: 000028334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 N 3 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: -1149.27053487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2681 -0.9433 -1.3320 1.6540

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4349 -106.7342 -116.5563 12.3591 0.6577 -3.6180

JOB |

Energies

Energy Value Units
SCF Done: -1149.27052978 Eh
Zero-point correction 0.348185 Eh
Thermal correction to Energy 0.372044 Eh
Thermal correction to Enthalpy 0.372988 Eh
Thermal correction to Gibbs Free Energy 0.289516 Eh
Sum of electronic and zero-point Energies -1148.922345 Eh
Sum of electronic and thermal Energies -1148.898486 Eh
Sum of electronic and thermal Enthalpies -1148.897541 Eh
Sum of electronic and thermal Free Energies -1148.981013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4798 -0.6591 -1.4383 1.6533

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0441 -117.2448 -117.2358 -3.0031 -1.3905 -2.8345

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