GENERAL INFO

Title: 000144904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 2 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: -1015.49540244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1280 -0.0963 0.4952 10.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3778 -102.7965 -100.3855 -16.8978 5.1101 1.4632

JOB |

Energies

Energy Value Units
SCF Done: -1015.49525048 Eh
Zero-point correction 0.279560 Eh
Thermal correction to Energy 0.296383 Eh
Thermal correction to Enthalpy 0.297327 Eh
Thermal correction to Gibbs Free Energy 0.233724 Eh
Sum of electronic and zero-point Energies -1015.215691 Eh
Sum of electronic and thermal Energies -1015.198867 Eh
Sum of electronic and thermal Enthalpies -1015.197923 Eh
Sum of electronic and thermal Free Energies -1015.261526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1400 -0.0753 -0.0060 10.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3403 -102.3447 -99.8014 17.7189 0.0948 -0.0445

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