GENERAL INFO

Title: 000288318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184240
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: -1033.25502001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0088 -0.0001 0.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9553 -162.8158 -125.6757 0.8487 14.5105 0.4361

JOB |

Energies

Energy Value Units
SCF Done: -1033.25501505 Eh
Zero-point correction 0.385532 Eh
Thermal correction to Energy 0.407148 Eh
Thermal correction to Enthalpy 0.408092 Eh
Thermal correction to Gibbs Free Energy 0.330047 Eh
Sum of electronic and zero-point Energies -1032.869483 Eh
Sum of electronic and thermal Energies -1032.847867 Eh
Sum of electronic and thermal Enthalpies -1032.846923 Eh
Sum of electronic and thermal Free Energies -1032.924968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0088 0.0002 0.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8867 -162.8235 -125.7368 -0.4869 -14.3833 0.1128

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