GENERAL INFO

Title: 000182729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 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: -968.089954051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4742 -4.2129 2.1096 5.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0108 -124.4998 -114.2949 15.9119 -4.3437 4.2004

JOB |

Energies

Energy Value Units
SCF Done: -968.089907630 Eh
Zero-point correction 0.380536 Eh
Thermal correction to Energy 0.402229 Eh
Thermal correction to Enthalpy 0.403173 Eh
Thermal correction to Gibbs Free Energy 0.329930 Eh
Sum of electronic and zero-point Energies -967.709372 Eh
Sum of electronic and thermal Energies -967.687679 Eh
Sum of electronic and thermal Enthalpies -967.686734 Eh
Sum of electronic and thermal Free Energies -967.759978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1969 -4.6623 1.5190 5.8536

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9983 -128.5942 -113.2522 17.9187 -2.3342 2.8494

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