GENERAL INFO

Title: 000046142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31444
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: -1072.41657804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4928 -1.7560 -0.2906 2.3230

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7609 -129.7723 -137.8590 -13.4798 -5.1359 2.4826

JOB |

Energies

Energy Value Units
SCF Done: -1072.41651869 Eh
Zero-point correction 0.411420 Eh
Thermal correction to Energy 0.434920 Eh
Thermal correction to Enthalpy 0.435864 Eh
Thermal correction to Gibbs Free Energy 0.355556 Eh
Sum of electronic and zero-point Energies -1072.005098 Eh
Sum of electronic and thermal Energies -1071.981599 Eh
Sum of electronic and thermal Enthalpies -1071.980655 Eh
Sum of electronic and thermal Free Energies -1072.060963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4686 1.7980 -0.0841 2.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2802 -129.6853 -138.1236 -13.8694 3.8989 -1.6990

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