GENERAL INFO

Title: 000193978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 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: -1259.51423858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9130 4.7321 -0.9931 5.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7401 -155.9811 -148.2265 2.6610 0.8949 0.9469

JOB |

Energies

Energy Value Units
SCF Done: -1259.51427380 Eh
Zero-point correction 0.400011 Eh
Thermal correction to Energy 0.427528 Eh
Thermal correction to Enthalpy 0.428472 Eh
Thermal correction to Gibbs Free Energy 0.337845 Eh
Sum of electronic and zero-point Energies -1259.114263 Eh
Sum of electronic and thermal Energies -1259.086746 Eh
Sum of electronic and thermal Enthalpies -1259.085802 Eh
Sum of electronic and thermal Free Energies -1259.176429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0337 4.2841 2.0743 5.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0105 -155.2460 -149.4320 -2.6097 -0.0241 -2.9545

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