GENERAL INFO

Title: 000082038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 31 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: -1233.01049067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7794 0.7161 2.9605 3.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9460 -119.6782 -130.3928 -7.9696 -0.4792 -8.8573

JOB |

Energies

Energy Value Units
SCF Done: -1233.01033262 Eh
Zero-point correction 0.436355 Eh
Thermal correction to Energy 0.463759 Eh
Thermal correction to Enthalpy 0.464703 Eh
Thermal correction to Gibbs Free Energy 0.371214 Eh
Sum of electronic and zero-point Energies -1232.573977 Eh
Sum of electronic and thermal Energies -1232.546574 Eh
Sum of electronic and thermal Enthalpies -1232.545629 Eh
Sum of electronic and thermal Free Energies -1232.639119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7498 -1.1949 2.8098 3.1441

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4383 -123.5888 -127.2811 -8.7352 -1.8731 9.9369

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