GENERAL INFO

Title: 000109028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 2 O 6 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: -1474.01831283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1556 -0.0755 -1.7554 5.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5553 -159.4618 -153.6543 19.9760 5.5720 7.1348

JOB |

Energies

Energy Value Units
SCF Done: -1474.01817292 Eh
Zero-point correction 0.409448 Eh
Thermal correction to Energy 0.437550 Eh
Thermal correction to Enthalpy 0.438495 Eh
Thermal correction to Gibbs Free Energy 0.344443 Eh
Sum of electronic and zero-point Energies -1473.608725 Eh
Sum of electronic and thermal Energies -1473.580622 Eh
Sum of electronic and thermal Enthalpies -1473.579678 Eh
Sum of electronic and thermal Free Energies -1473.673730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1812 0.2429 -1.6663 5.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1248 -162.1095 -151.1470 18.2042 9.7306 5.8329

Report data Creative Commons License
This HTML file Creative Commons License