GENERAL INFO

Title: 000257234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O4
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: -1033.22067571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 1.1415 3.8314 3.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9993 -117.2797 -135.0669 -0.0664 -0.0807 2.8842

JOB |

Energies

Energy Value Units
SCF Done: -1033.22068021 Eh
Zero-point correction 0.382591 Eh
Thermal correction to Energy 0.406615 Eh
Thermal correction to Enthalpy 0.407559 Eh
Thermal correction to Gibbs Free Energy 0.323294 Eh
Sum of electronic and zero-point Energies -1032.838090 Eh
Sum of electronic and thermal Energies -1032.814065 Eh
Sum of electronic and thermal Enthalpies -1032.813121 Eh
Sum of electronic and thermal Free Energies -1032.897386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0086 -0.8064 3.9152 3.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9964 -118.0880 -135.0326 -0.0523 0.0151 -3.8849

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