GENERAL INFO

Title: 000122424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 N 1 O 5 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: -1228.28544117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3334 0.0031 0.7117 0.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2288 -130.6074 -131.8716 -0.2107 8.7216 0.1393

JOB |

Energies

Energy Value Units
SCF Done: -1228.28544766 Eh
Zero-point correction 0.349015 Eh
Thermal correction to Energy 0.373548 Eh
Thermal correction to Enthalpy 0.374492 Eh
Thermal correction to Gibbs Free Energy 0.288105 Eh
Sum of electronic and zero-point Energies -1227.936433 Eh
Sum of electronic and thermal Energies -1227.911899 Eh
Sum of electronic and thermal Enthalpies -1227.910955 Eh
Sum of electronic and thermal Free Energies -1227.997342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3366 0.0019 -0.7103 0.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0864 -130.6085 -131.8395 0.1083 8.6177 -0.1718

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