GENERAL INFO

Title: 000042950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 O 2 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: -962.391327623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5078 -1.9726 0.0004 4.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0875 -100.6490 -106.9170 -11.7093 0.0033 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -962.391324817 Eh
Zero-point correction 0.285270 Eh
Thermal correction to Energy 0.304884 Eh
Thermal correction to Enthalpy 0.305828 Eh
Thermal correction to Gibbs Free Energy 0.236193 Eh
Sum of electronic and zero-point Energies -962.106055 Eh
Sum of electronic and thermal Energies -962.086441 Eh
Sum of electronic and thermal Enthalpies -962.085497 Eh
Sum of electronic and thermal Free Energies -962.155132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4972 -1.9967 0.0001 4.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6694 -101.2325 -106.9170 12.7483 0.0008 -0.0002

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