GENERAL INFO

Title: 000143897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1 O 3 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: -919.672485388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2255 -1.7517 0.0076 7.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5496 -85.8383 -90.9423 1.5872 -0.0050 -0.0072

JOB |

Energies

Energy Value Units
SCF Done: -919.672518307 Eh
Zero-point correction 0.205156 Eh
Thermal correction to Energy 0.221722 Eh
Thermal correction to Enthalpy 0.222666 Eh
Thermal correction to Gibbs Free Energy 0.159074 Eh
Sum of electronic and zero-point Energies -919.467362 Eh
Sum of electronic and thermal Energies -919.450796 Eh
Sum of electronic and thermal Enthalpies -919.449852 Eh
Sum of electronic and thermal Free Energies -919.513445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2748 -1.5325 0.0030 7.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2612 -85.8424 -90.9420 1.8034 -0.0029 0.0044

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