GENERAL INFO

Title: 000087633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 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: -1117.22939679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6835 0.2377 1.6192 4.9612

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5292 -117.6758 -121.1076 0.0225 5.9690 -0.0716

JOB |

Energies

Energy Value Units
SCF Done: -1117.22937288 Eh
Zero-point correction 0.369295 Eh
Thermal correction to Energy 0.394065 Eh
Thermal correction to Enthalpy 0.395009 Eh
Thermal correction to Gibbs Free Energy 0.308735 Eh
Sum of electronic and zero-point Energies -1116.860078 Eh
Sum of electronic and thermal Energies -1116.835308 Eh
Sum of electronic and thermal Enthalpies -1116.834364 Eh
Sum of electronic and thermal Free Energies -1116.920638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7381 -0.1291 1.4648 4.9610

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3876 -117.6687 -120.7784 0.2911 -6.6149 -0.0901

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