GENERAL INFO

Title: 000079321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 O 1 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: -694.527087016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9860 1.8237 -0.5262 4.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1726 -66.1047 -68.8417 7.0507 5.9406 0.3708

JOB |

Energies

Energy Value Units
SCF Done: -694.527041250 Eh
Zero-point correction 0.206341 Eh
Thermal correction to Energy 0.221307 Eh
Thermal correction to Enthalpy 0.222251 Eh
Thermal correction to Gibbs Free Energy 0.162809 Eh
Sum of electronic and zero-point Energies -694.320700 Eh
Sum of electronic and thermal Energies -694.305734 Eh
Sum of electronic and thermal Enthalpies -694.304790 Eh
Sum of electronic and thermal Free Energies -694.364232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0028 -1.8314 -0.3352 4.4146

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6598 -66.5133 -69.1313 7.5213 -6.7842 -0.3988

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