GENERAL INFO

Title: 000054973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 2 O 4
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: -1034.38015761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7645 -1.4801 0.9447 3.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8359 -118.8781 -142.1776 7.8344 7.9904 2.1622

JOB |

Energies

Energy Value Units
SCF Done: -1034.38015999 Eh
Zero-point correction 0.402883 Eh
Thermal correction to Energy 0.426951 Eh
Thermal correction to Enthalpy 0.427895 Eh
Thermal correction to Gibbs Free Energy 0.345856 Eh
Sum of electronic and zero-point Energies -1033.977277 Eh
Sum of electronic and thermal Energies -1033.953209 Eh
Sum of electronic and thermal Enthalpies -1033.952265 Eh
Sum of electronic and thermal Free Energies -1034.034304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9960 -1.1049 -0.7272 3.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6537 -117.6827 -144.0163 -8.1550 5.1466 1.3587

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