GENERAL INFO

Title: 000059887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 2 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: -1033.09469902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5056 2.3358 3.0621 4.5946

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3553 -125.7694 -131.2893 -17.4794 5.1147 -7.3892

JOB |

Energies

Energy Value Units
SCF Done: -1033.09466159 Eh
Zero-point correction 0.382212 Eh
Thermal correction to Energy 0.405544 Eh
Thermal correction to Enthalpy 0.406488 Eh
Thermal correction to Gibbs Free Energy 0.327454 Eh
Sum of electronic and zero-point Energies -1032.712450 Eh
Sum of electronic and thermal Energies -1032.689118 Eh
Sum of electronic and thermal Enthalpies -1032.688174 Eh
Sum of electronic and thermal Free Energies -1032.767208 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4758 2.2002 3.1840 4.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7840 -125.1666 -132.5574 -17.4957 4.5737 -7.3726

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