GENERAL INFO

Title: 000266185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166048
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: -1034.34590922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0012 2.1602 2.1602

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6598 -139.7140 -133.2045 0.7250 -0.0025 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1034.34591560 Eh
Zero-point correction 0.400148 Eh
Thermal correction to Energy 0.425509 Eh
Thermal correction to Enthalpy 0.426453 Eh
Thermal correction to Gibbs Free Energy 0.347008 Eh
Sum of electronic and zero-point Energies -1033.945768 Eh
Sum of electronic and thermal Energies -1033.920407 Eh
Sum of electronic and thermal Enthalpies -1033.919463 Eh
Sum of electronic and thermal Free Energies -1033.998907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0002 -2.1601 2.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6467 -139.7285 -132.2543 0.2121 -0.0013 -0.0048

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