GENERAL INFO

Title: 000277319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O6
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: -1182.32051613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6812 0.0129 0.6138 2.7506

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6770 -141.5281 -146.0037 1.0149 9.5403 3.1678

JOB |

Energies

Energy Value Units
SCF Done: -1182.32058298 Eh
Zero-point correction 0.367413 Eh
Thermal correction to Energy 0.393178 Eh
Thermal correction to Enthalpy 0.394122 Eh
Thermal correction to Gibbs Free Energy 0.307459 Eh
Sum of electronic and zero-point Energies -1181.953170 Eh
Sum of electronic and thermal Energies -1181.927405 Eh
Sum of electronic and thermal Enthalpies -1181.926461 Eh
Sum of electronic and thermal Free Energies -1182.013124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6877 -0.0424 -0.5806 2.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3969 -140.3864 -147.4967 -1.1109 -8.5934 0.6507

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