GENERAL INFO

Title: 000116907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -977.427532752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7023 1.2894 -3.1950 5.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8809 -83.1351 -105.1825 -7.9615 0.5360 2.4666

JOB |

Energies

Energy Value Units
SCF Done: -977.427515003 Eh
Zero-point correction 0.267870 Eh
Thermal correction to Energy 0.287014 Eh
Thermal correction to Enthalpy 0.287958 Eh
Thermal correction to Gibbs Free Energy 0.215304 Eh
Sum of electronic and zero-point Energies -977.159645 Eh
Sum of electronic and thermal Energies -977.140501 Eh
Sum of electronic and thermal Enthalpies -977.139557 Eh
Sum of electronic and thermal Free Energies -977.212211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6816 1.1415 3.2807 5.8296

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1896 -82.8914 -105.5855 8.1079 2.2427 -1.7642

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