GENERAL INFO

Title: 000215828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N2O4
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: -1109.20534246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9355 2.2773 3.7917 7.4023

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9809 -141.8515 -145.8784 4.0544 -2.2169 2.5003

JOB |

Energies

Energy Value Units
SCF Done: -1109.20520595 Eh
Zero-point correction 0.395946 Eh
Thermal correction to Energy 0.417836 Eh
Thermal correction to Enthalpy 0.418780 Eh
Thermal correction to Gibbs Free Energy 0.342980 Eh
Sum of electronic and zero-point Energies -1108.809260 Eh
Sum of electronic and thermal Energies -1108.787370 Eh
Sum of electronic and thermal Enthalpies -1108.786425 Eh
Sum of electronic and thermal Free Energies -1108.862226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9897 2.6543 3.4459 7.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5606 -141.7070 -146.5075 4.5027 -2.9729 2.0451

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