GENERAL INFO

Title: 000104578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 N 2 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: -732.796809731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3243 2.1066 -2.0146 3.7281

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1515 -105.3415 -108.7102 4.3360 -1.9898 3.0346

JOB |

Energies

Energy Value Units
SCF Done: -732.796774479 Eh
Zero-point correction 0.375911 Eh
Thermal correction to Energy 0.396630 Eh
Thermal correction to Enthalpy 0.397574 Eh
Thermal correction to Gibbs Free Energy 0.326846 Eh
Sum of electronic and zero-point Energies -732.420863 Eh
Sum of electronic and thermal Energies -732.400145 Eh
Sum of electronic and thermal Enthalpies -732.399200 Eh
Sum of electronic and thermal Free Energies -732.469928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1734 1.5394 2.6086 3.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5045 -105.5844 -108.7525 -2.7701 -4.3249 -2.6170

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