GENERAL INFO

Title: 000190078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 3 O 8
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: -1425.96350791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5978 -3.4390 -0.6055 3.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0185 -171.3284 -189.3032 23.2875 -9.3145 -1.8353

JOB |

Energies

Energy Value Units
SCF Done: -1425.96358578 Eh
Zero-point correction 0.393869 Eh
Thermal correction to Energy 0.423043 Eh
Thermal correction to Enthalpy 0.423987 Eh
Thermal correction to Gibbs Free Energy 0.332274 Eh
Sum of electronic and zero-point Energies -1425.569717 Eh
Sum of electronic and thermal Energies -1425.540543 Eh
Sum of electronic and thermal Enthalpies -1425.539598 Eh
Sum of electronic and thermal Free Energies -1425.631311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6550 -2.6390 -2.2705 3.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7121 -171.6560 -185.9606 28.2332 -1.5713 5.0929

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