GENERAL INFO

Title: 000054582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 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: -1245.24342177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0739 -2.0158 2.6768 3.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5930 -121.6836 -132.7106 12.5131 8.3587 1.4811

JOB |

Energies

Energy Value Units
SCF Done: -1245.24319443 Eh
Zero-point correction 0.347150 Eh
Thermal correction to Energy 0.369853 Eh
Thermal correction to Enthalpy 0.370797 Eh
Thermal correction to Gibbs Free Energy 0.292440 Eh
Sum of electronic and zero-point Energies -1244.896045 Eh
Sum of electronic and thermal Energies -1244.873341 Eh
Sum of electronic and thermal Enthalpies -1244.872397 Eh
Sum of electronic and thermal Free Energies -1244.950755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1694 -1.6207 2.8633 3.9410

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5919 -123.9185 -133.1200 15.7352 8.8999 -1.0134

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