GENERAL INFO

Title: 000274772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169661
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: -1033.10798974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0525 -2.2195 -1.1491 5.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2022 -144.3431 -133.1235 13.1844 -4.1719 3.9133

JOB |

Energies

Energy Value Units
SCF Done: -1033.10797772 Eh
Zero-point correction 0.378871 Eh
Thermal correction to Energy 0.403031 Eh
Thermal correction to Enthalpy 0.403975 Eh
Thermal correction to Gibbs Free Energy 0.322212 Eh
Sum of electronic and zero-point Energies -1032.729106 Eh
Sum of electronic and thermal Energies -1032.704947 Eh
Sum of electronic and thermal Enthalpies -1032.704003 Eh
Sum of electronic and thermal Free Energies -1032.785766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0763 2.1532 -1.1704 5.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7103 -144.0471 -133.1008 13.5170 3.6601 -3.7196

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