GENERAL INFO

Title: 000087575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 19 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: -696.930098910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6082 -0.4916 0.4620 0.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4190 -67.3140 -71.6086 2.6933 7.5241 0.2943

JOB |

Energies

Energy Value Units
SCF Done: -696.930054906 Eh
Zero-point correction 0.252032 Eh
Thermal correction to Energy 0.268226 Eh
Thermal correction to Enthalpy 0.269170 Eh
Thermal correction to Gibbs Free Energy 0.206127 Eh
Sum of electronic and zero-point Energies -696.678023 Eh
Sum of electronic and thermal Energies -696.661829 Eh
Sum of electronic and thermal Enthalpies -696.660885 Eh
Sum of electronic and thermal Free Energies -696.723928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6388 -0.4839 -0.4277 0.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4378 -67.2555 -71.8519 -1.7610 7.7617 -0.8504

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