GENERAL INFO

Title: 000054583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34715
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: -1245.24303585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4707 -3.5791 0.6135 3.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4497 -130.4710 -133.5437 5.7053 -4.0362 -5.1694

JOB |

Energies

Energy Value Units
SCF Done: -1245.24285818 Eh
Zero-point correction 0.347219 Eh
Thermal correction to Energy 0.369885 Eh
Thermal correction to Enthalpy 0.370829 Eh
Thermal correction to Gibbs Free Energy 0.292702 Eh
Sum of electronic and zero-point Energies -1244.895639 Eh
Sum of electronic and thermal Energies -1244.872974 Eh
Sum of electronic and thermal Enthalpies -1244.872029 Eh
Sum of electronic and thermal Free Energies -1244.950157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7707 -3.3787 0.8941 3.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7231 -131.1649 -132.5370 5.5735 -4.3366 -5.3217

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