GENERAL INFO

Title: 000261979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N2O4
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: -1034.42622225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 4.6558 -0.0015 4.6558

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6936 -133.3230 -140.7075 0.0464 -3.1100 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -1034.42621900 Eh
Zero-point correction 0.403976 Eh
Thermal correction to Energy 0.428514 Eh
Thermal correction to Enthalpy 0.429458 Eh
Thermal correction to Gibbs Free Energy 0.342797 Eh
Sum of electronic and zero-point Energies -1034.022243 Eh
Sum of electronic and thermal Energies -1033.997705 Eh
Sum of electronic and thermal Enthalpies -1033.996761 Eh
Sum of electronic and thermal Free Energies -1034.083422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0054 4.6558 -0.0018 4.6558

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7473 -135.1123 -140.6537 -0.0568 -3.4450 0.0006

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