GENERAL INFO

Title: 000119186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89219
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: -696.924258317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6462 -0.8070 -1.7285 2.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7589 -70.8303 -73.6269 2.3243 3.6577 -2.1287

JOB |

Energies

Energy Value Units
SCF Done: -696.924305698 Eh
Zero-point correction 0.250940 Eh
Thermal correction to Energy 0.266780 Eh
Thermal correction to Enthalpy 0.267724 Eh
Thermal correction to Gibbs Free Energy 0.207004 Eh
Sum of electronic and zero-point Energies -696.673366 Eh
Sum of electronic and thermal Energies -696.657525 Eh
Sum of electronic and thermal Enthalpies -696.656581 Eh
Sum of electronic and thermal Free Energies -696.717301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6648 0.8958 -1.6654 2.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1417 -71.0977 -73.4401 2.3465 -3.2313 2.3167

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