GENERAL INFO

Title: 000107082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 N 1 O 2
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: -753.871659578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4749 -1.8780 -2.1233 2.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5096 -112.7408 -105.7490 3.2277 8.7114 2.6794

JOB |

Energies

Energy Value Units
SCF Done: -753.871667809 Eh
Zero-point correction 0.387909 Eh
Thermal correction to Energy 0.409918 Eh
Thermal correction to Enthalpy 0.410862 Eh
Thermal correction to Gibbs Free Energy 0.331942 Eh
Sum of electronic and zero-point Energies -753.483759 Eh
Sum of electronic and thermal Energies -753.461750 Eh
Sum of electronic and thermal Enthalpies -753.460805 Eh
Sum of electronic and thermal Free Energies -753.539726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4766 -1.1080 -2.6088 2.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4000 -109.2873 -109.3584 -6.4633 -6.5175 4.3106

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