GENERAL INFO

Title: 000057373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 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: -1164.59031204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5242 -0.6401 1.6484 4.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7693 -148.2251 -145.0980 -9.7517 4.0878 6.0379

JOB |

Energies

Energy Value Units
SCF Done: -1164.59020349 Eh
Zero-point correction 0.411134 Eh
Thermal correction to Energy 0.435223 Eh
Thermal correction to Enthalpy 0.436167 Eh
Thermal correction to Gibbs Free Energy 0.355252 Eh
Sum of electronic and zero-point Energies -1164.179069 Eh
Sum of electronic and thermal Energies -1164.154980 Eh
Sum of electronic and thermal Enthalpies -1164.154036 Eh
Sum of electronic and thermal Free Energies -1164.234952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5996 1.1860 1.0146 4.8572

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9759 -153.0839 -140.9690 -10.2149 0.5841 -2.8988

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