GENERAL INFO

Title: 000058200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 1 O 5 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: -1422.10915856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5924 2.0722 -0.6792 2.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7479 -154.2288 -146.0644 11.2875 -5.1110 4.6011

JOB |

Energies

Energy Value Units
SCF Done: -1422.10917934 Eh
Zero-point correction 0.447110 Eh
Thermal correction to Energy 0.474923 Eh
Thermal correction to Enthalpy 0.475867 Eh
Thermal correction to Gibbs Free Energy 0.387537 Eh
Sum of electronic and zero-point Energies -1421.662070 Eh
Sum of electronic and thermal Energies -1421.634257 Eh
Sum of electronic and thermal Enthalpies -1421.633313 Eh
Sum of electronic and thermal Free Energies -1421.721643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1337 -0.6924 0.2672 2.2591

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2445 -165.1108 -145.6179 11.4105 -3.9233 5.5708

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