GENERAL INFO

Title: 000146208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 29 N 3 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: -1090.90743279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1376 -1.1905 1.8676 4.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2002 -138.9908 -138.3611 11.4786 7.6470 -7.9164

JOB |

Energies

Energy Value Units
SCF Done: -1090.90738137 Eh
Zero-point correction 0.443311 Eh
Thermal correction to Energy 0.469630 Eh
Thermal correction to Enthalpy 0.470574 Eh
Thermal correction to Gibbs Free Energy 0.384469 Eh
Sum of electronic and zero-point Energies -1090.464071 Eh
Sum of electronic and thermal Energies -1090.437751 Eh
Sum of electronic and thermal Enthalpies -1090.436807 Eh
Sum of electronic and thermal Free Energies -1090.522913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2335 0.7838 1.8669 4.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6221 -141.2586 -138.9624 11.3698 -7.2905 8.5459

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