GENERAL INFO

Title: 000021455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 2 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: -883.858450557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6463 -0.5989 -2.0767 2.7170

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6215 -82.3944 -84.3980 0.6485 10.3521 5.9054

JOB |

Energies

Energy Value Units
SCF Done: -883.858414420 Eh
Zero-point correction 0.230466 Eh
Thermal correction to Energy 0.246231 Eh
Thermal correction to Enthalpy 0.247175 Eh
Thermal correction to Gibbs Free Energy 0.185293 Eh
Sum of electronic and zero-point Energies -883.627949 Eh
Sum of electronic and thermal Energies -883.612183 Eh
Sum of electronic and thermal Enthalpies -883.611239 Eh
Sum of electronic and thermal Free Energies -883.673122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5221 -0.9269 2.0503 2.7165

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0074 -80.3246 -87.6393 -2.3141 10.6559 -5.3909

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