GENERAL INFO

Title: 000190218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 33 N 1 O 2 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: -1046.72439263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4832 0.8933 2.0666 2.6960

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3151 -121.9116 -120.1538 3.8915 10.0061 -1.8208

JOB |

Energies

Energy Value Units
SCF Done: -1046.72443536 Eh
Zero-point correction 0.447320 Eh
Thermal correction to Energy 0.473074 Eh
Thermal correction to Enthalpy 0.474018 Eh
Thermal correction to Gibbs Free Energy 0.387929 Eh
Sum of electronic and zero-point Energies -1046.277116 Eh
Sum of electronic and thermal Energies -1046.251361 Eh
Sum of electronic and thermal Enthalpies -1046.250417 Eh
Sum of electronic and thermal Free Energies -1046.336507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9855 0.9484 -2.3229 2.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8223 -122.5294 -122.0837 -1.7499 8.4985 6.3218

Report data Creative Commons License
This HTML file Creative Commons License