GENERAL INFO

Title: 000262847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18N2O4Si
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: -1014.55352653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7489 0.9302 -1.1358 3.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5149 -95.5016 -97.2880 7.8017 -7.9995 -0.0125

JOB |

Energies

Energy Value Units
SCF Done: -1014.55340511 Eh
Zero-point correction 0.266923 Eh
Thermal correction to Energy 0.286223 Eh
Thermal correction to Enthalpy 0.287167 Eh
Thermal correction to Gibbs Free Energy 0.219230 Eh
Sum of electronic and zero-point Energies -1014.286482 Eh
Sum of electronic and thermal Energies -1014.267182 Eh
Sum of electronic and thermal Enthalpies -1014.266238 Eh
Sum of electronic and thermal Free Energies -1014.334175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8346 -2.2309 -1.1712 3.1168

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2077 -98.9744 -97.5857 -2.7736 5.8318 -3.8876

Report data Creative Commons License
This HTML file Creative Commons License