GENERAL INFO

Title: 000203162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1072.44862911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0081 -1.7205 -1.5120 4.6164

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2089 -130.7900 -138.2072 16.9632 8.3276 4.0323

JOB |

Energies

Energy Value Units
SCF Done: -1072.44860929 Eh
Zero-point correction 0.408088 Eh
Thermal correction to Energy 0.433354 Eh
Thermal correction to Enthalpy 0.434298 Eh
Thermal correction to Gibbs Free Energy 0.348920 Eh
Sum of electronic and zero-point Energies -1072.040521 Eh
Sum of electronic and thermal Energies -1072.015255 Eh
Sum of electronic and thermal Enthalpies -1072.014311 Eh
Sum of electronic and thermal Free Energies -1072.099689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0163 1.6046 1.6147 4.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0877 -131.1454 -137.7210 -17.4100 -8.7275 4.5532

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