GENERAL INFO

Title: 000054076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34993
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: -1034.34664750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8882 4.9275 -1.3607 7.7976

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0500 -121.8955 -138.3192 8.2791 5.8585 -4.0064

JOB |

Energies

Energy Value Units
SCF Done: -1034.34663157 Eh
Zero-point correction 0.404529 Eh
Thermal correction to Energy 0.429321 Eh
Thermal correction to Enthalpy 0.430265 Eh
Thermal correction to Gibbs Free Energy 0.344829 Eh
Sum of electronic and zero-point Energies -1033.942102 Eh
Sum of electronic and thermal Energies -1033.917311 Eh
Sum of electronic and thermal Enthalpies -1033.916367 Eh
Sum of electronic and thermal Free Energies -1034.001803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6324 -3.6873 1.7938 7.7976

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3722 -127.1635 -136.5243 -9.0395 -5.0518 -5.8536

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