GENERAL INFO

Title: 000245531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O5
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: -1108.27025208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2927 -1.8968 0.5319 5.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8301 -143.8005 -133.3879 4.8646 3.4347 7.8736

JOB |

Energies

Energy Value Units
SCF Done: -1108.27027153 Eh
Zero-point correction 0.389199 Eh
Thermal correction to Energy 0.411048 Eh
Thermal correction to Enthalpy 0.411992 Eh
Thermal correction to Gibbs Free Energy 0.337460 Eh
Sum of electronic and zero-point Energies -1107.881072 Eh
Sum of electronic and thermal Energies -1107.859223 Eh
Sum of electronic and thermal Enthalpies -1107.858279 Eh
Sum of electronic and thermal Free Energies -1107.932812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2875 1.9744 -0.1856 5.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9350 -141.8634 -135.9750 -5.5625 -3.1610 8.1306

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