GENERAL INFO

Title: 000129109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -1313.72234109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0138 -5.2663 2.7147 6.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6362 -164.8150 -156.7679 -11.4016 4.1507 3.3470

JOB |

Energies

Energy Value Units
SCF Done: -1313.72238829 Eh
Zero-point correction 0.396171 Eh
Thermal correction to Energy 0.423441 Eh
Thermal correction to Enthalpy 0.424385 Eh
Thermal correction to Gibbs Free Energy 0.334818 Eh
Sum of electronic and zero-point Energies -1313.326217 Eh
Sum of electronic and thermal Energies -1313.298948 Eh
Sum of electronic and thermal Enthalpies -1313.298004 Eh
Sum of electronic and thermal Free Energies -1313.387571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4713 4.6396 2.3623 6.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6992 -169.1279 -155.9583 -1.5098 -3.1709 -3.1974

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