GENERAL INFO

Title: 000070545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46985
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: -919.695813491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5207 0.5851 0.0003 8.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8676 -87.0727 -90.3086 -6.5453 -0.0072 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -919.695836969 Eh
Zero-point correction 0.204609 Eh
Thermal correction to Energy 0.220072 Eh
Thermal correction to Enthalpy 0.221016 Eh
Thermal correction to Gibbs Free Energy 0.161144 Eh
Sum of electronic and zero-point Energies -919.491228 Eh
Sum of electronic and thermal Energies -919.475765 Eh
Sum of electronic and thermal Enthalpies -919.474821 Eh
Sum of electronic and thermal Free Energies -919.534693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5303 -0.4223 0.0007 8.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1569 -87.3632 -90.3088 6.3668 0.0039 -0.0003

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