GENERAL INFO

Title: 000030171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 37 N 1 O 1 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: -1050.16457330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1600 -0.6310 -0.4837 0.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8458 -130.1554 -132.3139 -0.7796 -3.8627 -0.1856

JOB |

Energies

Energy Value Units
SCF Done: -1050.16456988 Eh
Zero-point correction 0.503051 Eh
Thermal correction to Energy 0.531481 Eh
Thermal correction to Enthalpy 0.532425 Eh
Thermal correction to Gibbs Free Energy 0.439158 Eh
Sum of electronic and zero-point Energies -1049.661519 Eh
Sum of electronic and thermal Energies -1049.633089 Eh
Sum of electronic and thermal Enthalpies -1049.632145 Eh
Sum of electronic and thermal Free Energies -1049.725412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1429 -0.6219 0.5003 0.8109

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9198 -130.1188 -132.3641 0.7555 -3.7733 0.0309

Report data Creative Commons License
This HTML file Creative Commons License