GENERAL INFO

Title: 000208733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 O 5
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: -1031.09635235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9104 -0.8646 -0.5569 3.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6346 -131.0805 -133.4575 1.8557 -10.2796 -0.6867

JOB |

Energies

Energy Value Units
SCF Done: -1031.09635408 Eh
Zero-point correction 0.351314 Eh
Thermal correction to Energy 0.373853 Eh
Thermal correction to Enthalpy 0.374797 Eh
Thermal correction to Gibbs Free Energy 0.298806 Eh
Sum of electronic and zero-point Energies -1030.745040 Eh
Sum of electronic and thermal Energies -1030.722501 Eh
Sum of electronic and thermal Enthalpies -1030.721557 Eh
Sum of electronic and thermal Free Energies -1030.797548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0254 -0.2456 -0.5639 3.0873

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0346 -132.2681 -132.2258 4.1801 -9.8108 0.8933

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