GENERAL INFO

Title: 000060247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 5
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: -1131.48729750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6953 -0.3335 -2.8308 3.3164

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2806 -132.7220 -133.9819 -5.1882 -2.5051 5.8284

JOB |

Energies

Energy Value Units
SCF Done: -1131.48719728 Eh
Zero-point correction 0.426113 Eh
Thermal correction to Energy 0.450922 Eh
Thermal correction to Enthalpy 0.451867 Eh
Thermal correction to Gibbs Free Energy 0.368489 Eh
Sum of electronic and zero-point Energies -1131.061084 Eh
Sum of electronic and thermal Energies -1131.036275 Eh
Sum of electronic and thermal Enthalpies -1131.035331 Eh
Sum of electronic and thermal Free Energies -1131.118708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8673 2.7407 -0.0312 3.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4565 -133.5264 -134.1884 4.2457 -6.5700 -5.5476

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