GENERAL INFO

Title: 000123142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1114.85273149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7962 0.0295 -0.0408 6.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3325 -112.6172 -121.8728 -0.0119 2.7402 1.2459

JOB |

Energies

Energy Value Units
SCF Done: -1114.85272713 Eh
Zero-point correction 0.331399 Eh
Thermal correction to Energy 0.349199 Eh
Thermal correction to Enthalpy 0.350144 Eh
Thermal correction to Gibbs Free Energy 0.286975 Eh
Sum of electronic and zero-point Energies -1114.521328 Eh
Sum of electronic and thermal Energies -1114.503528 Eh
Sum of electronic and thermal Enthalpies -1114.502583 Eh
Sum of electronic and thermal Free Energies -1114.565752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7961 0.0588 0.0521 6.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8757 -112.5366 -121.8733 0.0757 2.9836 0.9077

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