GENERAL INFO

Title: 000177831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 31 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: -1168.20861795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3914 1.4010 0.3024 4.6194

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0157 -129.9988 -148.7137 -1.5612 14.5700 -4.3437

JOB |

Energies

Energy Value Units
SCF Done: -1168.20850710 Eh
Zero-point correction 0.480935 Eh
Thermal correction to Energy 0.506468 Eh
Thermal correction to Enthalpy 0.507412 Eh
Thermal correction to Gibbs Free Energy 0.421484 Eh
Sum of electronic and zero-point Energies -1167.727572 Eh
Sum of electronic and thermal Energies -1167.702039 Eh
Sum of electronic and thermal Enthalpies -1167.701095 Eh
Sum of electronic and thermal Free Energies -1167.787023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1951 1.9221 0.2014 4.6188

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9667 -131.5348 -149.4401 -9.0095 16.7718 -1.9710

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