GENERAL INFO

Title: 000111951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 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: -1403.50359115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4271 -1.0241 -5.1565 5.4475

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4971 -144.8266 -159.1845 -1.5772 -2.3565 10.3801

JOB |

Energies

Energy Value Units
SCF Done: -1403.50360813 Eh
Zero-point correction 0.479744 Eh
Thermal correction to Energy 0.510490 Eh
Thermal correction to Enthalpy 0.511435 Eh
Thermal correction to Gibbs Free Energy 0.411095 Eh
Sum of electronic and zero-point Energies -1403.023864 Eh
Sum of electronic and thermal Energies -1402.993118 Eh
Sum of electronic and thermal Enthalpies -1402.992174 Eh
Sum of electronic and thermal Free Energies -1403.092513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8703 -0.7174 -5.0663 5.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7120 -146.1837 -158.2824 -0.2308 -1.7718 11.1694

Report data Creative Commons License
This HTML file Creative Commons License