GENERAL INFO

Title: 000015309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12539
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: -968.037171676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9586 -0.4280 -0.2395 1.0768

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3635 -115.8364 -112.8637 -0.6136 -4.2318 -0.3572

JOB |

Energies

Energy Value Units
SCF Done: -968.037167604 Eh
Zero-point correction 0.381348 Eh
Thermal correction to Energy 0.403943 Eh
Thermal correction to Enthalpy 0.404887 Eh
Thermal correction to Gibbs Free Energy 0.325673 Eh
Sum of electronic and zero-point Energies -967.655820 Eh
Sum of electronic and thermal Energies -967.633225 Eh
Sum of electronic and thermal Enthalpies -967.632281 Eh
Sum of electronic and thermal Free Energies -967.711494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9601 -0.4335 0.2230 1.0768

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2228 -115.8481 -112.7656 0.8650 -4.2863 0.2927

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