GENERAL INFO

Title: 000178762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 3 O 6
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: -1352.87754725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0646 3.5845 1.8569 6.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4770 -193.9033 -157.7231 0.3379 8.3700 29.7541

JOB |

Energies

Energy Value Units
SCF Done: -1352.87760090 Eh
Zero-point correction 0.425536 Eh
Thermal correction to Energy 0.452733 Eh
Thermal correction to Enthalpy 0.453677 Eh
Thermal correction to Gibbs Free Energy 0.366621 Eh
Sum of electronic and zero-point Energies -1352.452065 Eh
Sum of electronic and thermal Energies -1352.424868 Eh
Sum of electronic and thermal Enthalpies -1352.423924 Eh
Sum of electronic and thermal Free Energies -1352.510979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4083 -2.9582 1.9877 6.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9105 -193.6088 -158.3867 5.5092 -4.9292 -30.1776

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