GENERAL INFO

Title: 000003602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 33 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: -1200.01975912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1011 1.3493 -0.2183 1.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4955 -143.0582 -145.2393 2.9665 1.9882 5.8095

JOB |

Energies

Energy Value Units
SCF Done: -1200.01967581 Eh
Zero-point correction 0.489879 Eh
Thermal correction to Energy 0.514688 Eh
Thermal correction to Enthalpy 0.515632 Eh
Thermal correction to Gibbs Free Energy 0.431716 Eh
Sum of electronic and zero-point Energies -1199.529797 Eh
Sum of electronic and thermal Energies -1199.504988 Eh
Sum of electronic and thermal Enthalpies -1199.504044 Eh
Sum of electronic and thermal Free Energies -1199.587959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0425 -1.4005 -0.1819 1.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1009 -143.7534 -145.1534 3.2502 -2.3527 -5.6425

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