GENERAL INFO

Title: 000042778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: -1040.84713682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8901 -0.3062 -0.3076 1.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5598 -110.9652 -114.9184 3.3861 -1.0901 -4.1574

JOB |

Energies

Energy Value Units
SCF Done: -1040.84706784 Eh
Zero-point correction 0.340174 Eh
Thermal correction to Energy 0.361855 Eh
Thermal correction to Enthalpy 0.362799 Eh
Thermal correction to Gibbs Free Energy 0.286755 Eh
Sum of electronic and zero-point Energies -1040.506894 Eh
Sum of electronic and thermal Energies -1040.485213 Eh
Sum of electronic and thermal Enthalpies -1040.484269 Eh
Sum of electronic and thermal Free Energies -1040.560312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8991 0.3416 0.1972 1.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6823 -111.0094 -115.1768 -3.9990 1.4452 -3.8401

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