GENERAL INFO

Title: 000124688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1033.18992893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2469 1.5043 -4.6384 5.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8484 -124.5595 -134.0751 -21.7611 10.6854 -7.3372

JOB |

Energies

Energy Value Units
SCF Done: -1033.18998757 Eh
Zero-point correction 0.382100 Eh
Thermal correction to Energy 0.405303 Eh
Thermal correction to Enthalpy 0.406248 Eh
Thermal correction to Gibbs Free Energy 0.328587 Eh
Sum of electronic and zero-point Energies -1032.807887 Eh
Sum of electronic and thermal Energies -1032.784684 Eh
Sum of electronic and thermal Enthalpies -1032.783740 Eh
Sum of electronic and thermal Free Energies -1032.861401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5012 4.3228 -1.8387 5.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4800 -123.0653 -140.5263 -24.5372 -9.5007 -2.2247

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