GENERAL INFO

Title: 000013522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -923.352025010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6849 -0.1010 -0.3595 4.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9988 -79.6403 -101.1944 0.5944 11.3639 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -923.352051661 Eh
Zero-point correction 0.272250 Eh
Thermal correction to Energy 0.291459 Eh
Thermal correction to Enthalpy 0.292404 Eh
Thermal correction to Gibbs Free Energy 0.220876 Eh
Sum of electronic and zero-point Energies -923.079802 Eh
Sum of electronic and thermal Energies -923.060592 Eh
Sum of electronic and thermal Enthalpies -923.059648 Eh
Sum of electronic and thermal Free Energies -923.131176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6626 0.0263 0.5888 4.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3923 -79.6294 -102.3267 -0.2182 -11.8952 -0.2134

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