GENERAL INFO

Title: 000040833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 O 4
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: -1032.02684141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6643 3.4028 -0.3150 3.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2631 -136.5919 -128.1572 -4.8832 3.0609 1.2638

JOB |

Energies

Energy Value Units
SCF Done: -1032.02666116 Eh
Zero-point correction 0.360065 Eh
Thermal correction to Energy 0.382377 Eh
Thermal correction to Enthalpy 0.383321 Eh
Thermal correction to Gibbs Free Energy 0.307044 Eh
Sum of electronic and zero-point Energies -1031.666596 Eh
Sum of electronic and thermal Energies -1031.644284 Eh
Sum of electronic and thermal Enthalpies -1031.643340 Eh
Sum of electronic and thermal Free Energies -1031.719617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8269 2.9698 1.6179 3.4816

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1451 -135.2796 -129.9622 2.8400 4.6164 -4.2680

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