GENERAL INFO

Title: 000084892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 O 4 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: -919.994004269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7216 2.4562 0.3665 3.0218

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2842 -74.8783 -91.0501 -10.4056 13.2433 2.5482

JOB |

Energies

Energy Value Units
SCF Done: -919.993940300 Eh
Zero-point correction 0.220513 Eh
Thermal correction to Energy 0.238659 Eh
Thermal correction to Enthalpy 0.239604 Eh
Thermal correction to Gibbs Free Energy 0.169719 Eh
Sum of electronic and zero-point Energies -919.773427 Eh
Sum of electronic and thermal Energies -919.755281 Eh
Sum of electronic and thermal Enthalpies -919.754337 Eh
Sum of electronic and thermal Free Energies -919.824221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9654 2.2080 -0.6210 3.0205

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9486 -73.2177 -90.7138 9.8753 12.2840 -3.4312

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