GENERAL INFO

Title: 000093167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 N 4 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: -1436.58177163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1281 -0.1290 -0.0001 0.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9792 -133.7155 -150.3156 0.0305 0.2672 -0.3007

JOB |

Energies

Energy Value Units
SCF Done: -1436.58176678 Eh
Zero-point correction 0.468204 Eh
Thermal correction to Energy 0.502947 Eh
Thermal correction to Enthalpy 0.503891 Eh
Thermal correction to Gibbs Free Energy 0.394195 Eh
Sum of electronic and zero-point Energies -1436.113563 Eh
Sum of electronic and thermal Energies -1436.078820 Eh
Sum of electronic and thermal Enthalpies -1436.077875 Eh
Sum of electronic and thermal Free Energies -1436.187572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1261 0.1310 -0.0001 0.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9821 -133.7226 -150.3154 0.0082 -0.2623 0.3126

Report data Creative Commons License
This HTML file Creative Commons License