GENERAL INFO

Title: 000201888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1069.05540731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3706 4.2925 2.4653 5.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2098 -143.5217 -115.9592 14.2089 20.8988 -1.2890

JOB |

Energies

Energy Value Units
SCF Done: -1069.05538388 Eh
Zero-point correction 0.355884 Eh
Thermal correction to Energy 0.380855 Eh
Thermal correction to Enthalpy 0.381799 Eh
Thermal correction to Gibbs Free Energy 0.297713 Eh
Sum of electronic and zero-point Energies -1068.699500 Eh
Sum of electronic and thermal Energies -1068.674529 Eh
Sum of electronic and thermal Enthalpies -1068.673585 Eh
Sum of electronic and thermal Free Energies -1068.757671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8709 -2.3441 4.5966 5.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0929 -120.5346 -139.8995 -18.7665 11.8899 1.1359

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