GENERAL INFO

Title: 000281700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O4
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: -1031.97258473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6432 -0.6824 -0.0010 6.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5231 -115.0348 -131.8869 -5.6077 -3.4044 -3.8371

JOB |

Energies

Energy Value Units
SCF Done: -1031.97262836 Eh
Zero-point correction 0.365269 Eh
Thermal correction to Energy 0.384926 Eh
Thermal correction to Enthalpy 0.385870 Eh
Thermal correction to Gibbs Free Energy 0.317144 Eh
Sum of electronic and zero-point Energies -1031.607359 Eh
Sum of electronic and thermal Energies -1031.587703 Eh
Sum of electronic and thermal Enthalpies -1031.586758 Eh
Sum of electronic and thermal Free Energies -1031.655484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6298 -0.7692 -0.2265 6.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3508 -114.7540 -131.9100 -4.8950 -2.8847 -3.1782

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