GENERAL INFO

Title: 000199228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 N 1 O 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: -678.708681858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2644 -2.2840 2.0963 3.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5921 -101.3426 -105.2365 -0.7594 -6.6657 2.4553

JOB |

Energies

Energy Value Units
SCF Done: -678.708561020 Eh
Zero-point correction 0.384257 Eh
Thermal correction to Energy 0.402141 Eh
Thermal correction to Enthalpy 0.403085 Eh
Thermal correction to Gibbs Free Energy 0.337810 Eh
Sum of electronic and zero-point Energies -678.324304 Eh
Sum of electronic and thermal Energies -678.306420 Eh
Sum of electronic and thermal Enthalpies -678.305476 Eh
Sum of electronic and thermal Free Energies -678.370751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3150 -3.0111 0.7148 3.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5942 -104.4899 -102.3743 2.9726 -6.2449 2.8891

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