GENERAL INFO

Title: 000001838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 3 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: -1086.33330785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1447 -4.0960 -0.7764 6.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6233 -149.9984 -130.7238 -17.5793 2.5195 -1.3584

JOB |

Energies

Energy Value Units
SCF Done: -1086.33333474 Eh
Zero-point correction 0.367241 Eh
Thermal correction to Energy 0.389956 Eh
Thermal correction to Enthalpy 0.390900 Eh
Thermal correction to Gibbs Free Energy 0.318946 Eh
Sum of electronic and zero-point Energies -1085.966094 Eh
Sum of electronic and thermal Energies -1085.943379 Eh
Sum of electronic and thermal Enthalpies -1085.942435 Eh
Sum of electronic and thermal Free Energies -1086.014389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1676 4.0338 -0.9349 6.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2851 -150.5894 -130.9172 -17.3884 -1.9607 1.3878

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