GENERAL INFO

Title: 000151184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -998.529696433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2325 -2.6806 0.5061 7.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6897 -97.4276 -95.4984 2.4813 -1.0625 0.3757

JOB |

Energies

Energy Value Units
SCF Done: -998.529687721 Eh
Zero-point correction 0.285419 Eh
Thermal correction to Energy 0.301665 Eh
Thermal correction to Enthalpy 0.302609 Eh
Thermal correction to Gibbs Free Energy 0.241425 Eh
Sum of electronic and zero-point Energies -998.244268 Eh
Sum of electronic and thermal Energies -998.228023 Eh
Sum of electronic and thermal Enthalpies -998.227079 Eh
Sum of electronic and thermal Free Energies -998.288262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1721 -2.8807 -0.1187 7.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2763 -97.6425 -95.4514 2.1567 -0.0980 -0.2010

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