GENERAL INFO

Title: 000203203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -1071.25235412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9827 3.1799 -0.5952 5.1311

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6537 -124.8939 -138.1326 13.8054 1.4797 -8.1842

JOB |

Energies

Energy Value Units
SCF Done: -1071.25226739 Eh
Zero-point correction 0.389137 Eh
Thermal correction to Energy 0.411072 Eh
Thermal correction to Enthalpy 0.412017 Eh
Thermal correction to Gibbs Free Energy 0.336240 Eh
Sum of electronic and zero-point Energies -1070.863130 Eh
Sum of electronic and thermal Energies -1070.841195 Eh
Sum of electronic and thermal Enthalpies -1070.840251 Eh
Sum of electronic and thermal Free Energies -1070.916027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0072 2.9439 1.2650 5.1307

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6393 -121.5202 -141.0966 11.4340 8.2326 2.4135

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