GENERAL INFO

Title: 000274761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O4
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: -993.853254626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2384 -1.9432 -1.8202 6.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6040 -131.5004 -119.7897 3.0150 4.6298 -2.1730

JOB |

Energies

Energy Value Units
SCF Done: -993.853207162 Eh
Zero-point correction 0.350653 Eh
Thermal correction to Energy 0.372459 Eh
Thermal correction to Enthalpy 0.373404 Eh
Thermal correction to Gibbs Free Energy 0.299930 Eh
Sum of electronic and zero-point Energies -993.502554 Eh
Sum of electronic and thermal Energies -993.480748 Eh
Sum of electronic and thermal Enthalpies -993.479803 Eh
Sum of electronic and thermal Free Energies -993.553277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2964 1.6927 1.8728 6.7836

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2339 -130.9754 -120.7567 -1.6909 -5.8019 -3.7216

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