GENERAL INFO

Title: 000183688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: -1268.36286137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5981 -0.4818 2.7972 2.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2778 -127.0523 -146.7663 2.3493 12.0720 1.7000

JOB |

Energies

Energy Value Units
SCF Done: -1268.36284774 Eh
Zero-point correction 0.383577 Eh
Thermal correction to Energy 0.408129 Eh
Thermal correction to Enthalpy 0.409073 Eh
Thermal correction to Gibbs Free Energy 0.328867 Eh
Sum of electronic and zero-point Energies -1267.979271 Eh
Sum of electronic and thermal Energies -1267.954718 Eh
Sum of electronic and thermal Enthalpies -1267.953774 Eh
Sum of electronic and thermal Free Energies -1268.033981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4414 1.5229 -2.4276 2.8995

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0505 -131.6315 -147.6896 -1.6671 -12.4630 5.2743

Report data Creative Commons License
This HTML file Creative Commons License