GENERAL INFO

Title: 000081953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -656.508047181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5821 -3.4434 -1.3248 3.7351

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9338 -65.9764 -65.2250 5.2355 1.4590 -1.5444

JOB |

Energies

Energy Value Units
SCF Done: -656.508003281 Eh
Zero-point correction 0.200698 Eh
Thermal correction to Energy 0.214668 Eh
Thermal correction to Enthalpy 0.215613 Eh
Thermal correction to Gibbs Free Energy 0.160721 Eh
Sum of electronic and zero-point Energies -656.307305 Eh
Sum of electronic and thermal Energies -656.293335 Eh
Sum of electronic and thermal Enthalpies -656.292391 Eh
Sum of electronic and thermal Free Energies -656.347282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3070 3.7226 -0.0192 3.7353

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2262 -67.8713 -64.3585 -5.6071 0.0735 0.0123

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