GENERAL INFO

Title: 000074199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 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: -962.603692614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8238 1.5880 -0.8226 3.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9489 -88.8927 -109.7986 4.7959 -9.5581 6.6334

JOB |

Energies

Energy Value Units
SCF Done: -962.603665764 Eh
Zero-point correction 0.299472 Eh
Thermal correction to Energy 0.319446 Eh
Thermal correction to Enthalpy 0.320390 Eh
Thermal correction to Gibbs Free Energy 0.247260 Eh
Sum of electronic and zero-point Energies -962.304193 Eh
Sum of electronic and thermal Energies -962.284220 Eh
Sum of electronic and thermal Enthalpies -962.283276 Eh
Sum of electronic and thermal Free Energies -962.356406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3892 3.3067 0.2909 3.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8090 -103.7371 -105.8399 1.2718 2.7922 -12.4864

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