GENERAL INFO

Title: 000041261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -849.141274528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4438 -1.3917 -0.7481 1.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0017 -87.5185 -94.3921 -7.1234 -1.9788 2.6326

JOB |

Energies

Energy Value Units
SCF Done: -849.141250501 Eh
Zero-point correction 0.274717 Eh
Thermal correction to Energy 0.292684 Eh
Thermal correction to Enthalpy 0.293628 Eh
Thermal correction to Gibbs Free Energy 0.226625 Eh
Sum of electronic and zero-point Energies -848.866534 Eh
Sum of electronic and thermal Energies -848.848567 Eh
Sum of electronic and thermal Enthalpies -848.847622 Eh
Sum of electronic and thermal Free Energies -848.914625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4521 -1.5637 -0.2130 1.6416

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3126 -86.6893 -95.3036 -7.9812 0.2514 0.1475

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