GENERAL INFO

Title: 000273903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2O6
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: -1180.92817812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4854 -0.6040 -0.6477 6.5456

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1158 -162.0543 -141.9476 -1.4006 3.0879 12.0780

JOB |

Energies

Energy Value Units
SCF Done: -1180.92823186 Eh
Zero-point correction 0.346068 Eh
Thermal correction to Energy 0.368720 Eh
Thermal correction to Enthalpy 0.369664 Eh
Thermal correction to Gibbs Free Energy 0.292844 Eh
Sum of electronic and zero-point Energies -1180.582164 Eh
Sum of electronic and thermal Energies -1180.559512 Eh
Sum of electronic and thermal Enthalpies -1180.558568 Eh
Sum of electronic and thermal Free Energies -1180.635388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5115 -0.1733 -0.6388 6.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7407 -167.6732 -136.3320 -2.2274 2.0371 2.1234

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