GENERAL INFO

Title: 000128623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1109.26980922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4063 -3.8265 0.2468 3.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9262 -154.4135 -133.5711 9.1250 -3.3994 1.6758

JOB |

Energies

Energy Value Units
SCF Done: -1109.26980620 Eh
Zero-point correction 0.397955 Eh
Thermal correction to Energy 0.419742 Eh
Thermal correction to Enthalpy 0.420687 Eh
Thermal correction to Gibbs Free Energy 0.348213 Eh
Sum of electronic and zero-point Energies -1108.871851 Eh
Sum of electronic and thermal Energies -1108.850064 Eh
Sum of electronic and thermal Enthalpies -1108.849120 Eh
Sum of electronic and thermal Free Energies -1108.921593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6654 -3.7845 -0.3238 3.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6816 -154.8356 -134.0408 -6.0023 -2.0905 -2.6974

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