GENERAL INFO

Title: 000075353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 17 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: -808.036314306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1512 -0.4724 1.9111 1.9745

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0050 -71.2754 -74.3499 0.5740 -0.5046 6.8630

JOB |

Energies

Energy Value Units
SCF Done: -808.036280412 Eh
Zero-point correction 0.234693 Eh
Thermal correction to Energy 0.249808 Eh
Thermal correction to Enthalpy 0.250752 Eh
Thermal correction to Gibbs Free Energy 0.189912 Eh
Sum of electronic and zero-point Energies -807.801588 Eh
Sum of electronic and thermal Energies -807.786473 Eh
Sum of electronic and thermal Enthalpies -807.785529 Eh
Sum of electronic and thermal Free Energies -807.846368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2610 0.7441 1.8111 1.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9795 -73.7213 -72.0632 -0.5710 -0.9331 -7.0283

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