GENERAL INFO

Title: 000082615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 2 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: -920.767540126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5720 0.0009 -0.1345 1.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4054 -105.7444 -96.4863 0.0099 0.0871 -0.0086

JOB |

Energies

Energy Value Units
SCF Done: -920.767539023 Eh
Zero-point correction 0.213760 Eh
Thermal correction to Energy 0.228886 Eh
Thermal correction to Enthalpy 0.229830 Eh
Thermal correction to Gibbs Free Energy 0.172119 Eh
Sum of electronic and zero-point Energies -920.553779 Eh
Sum of electronic and thermal Energies -920.538653 Eh
Sum of electronic and thermal Enthalpies -920.537709 Eh
Sum of electronic and thermal Free Energies -920.595420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5707 -0.0004 -0.1488 1.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2884 -105.7444 -96.4836 0.0009 0.1885 0.0000

Report data Creative Commons License
This HTML file Creative Commons License