GENERAL INFO

Title: 000274767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169651
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: -1031.90907338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9250 1.3277 0.6739 5.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3376 -137.9775 -130.0891 -11.1216 3.4173 -1.0145

JOB |

Energies

Energy Value Units
SCF Done: -1031.90908256 Eh
Zero-point correction 0.361364 Eh
Thermal correction to Energy 0.382813 Eh
Thermal correction to Enthalpy 0.383757 Eh
Thermal correction to Gibbs Free Energy 0.306149 Eh
Sum of electronic and zero-point Energies -1031.547719 Eh
Sum of electronic and thermal Energies -1031.526270 Eh
Sum of electronic and thermal Enthalpies -1031.525326 Eh
Sum of electronic and thermal Free Energies -1031.602933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9329 1.0593 -1.0075 5.1450

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2810 -136.7823 -130.7110 11.2116 0.5703 2.6511

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