GENERAL INFO

Title: 000262760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N3O6
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: -1312.56858826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5403 2.2108 -0.8468 6.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6459 -145.8541 -158.7478 6.3789 6.8781 -9.4779

JOB |

Energies

Energy Value Units
SCF Done: -1312.56861227 Eh
Zero-point correction 0.373334 Eh
Thermal correction to Energy 0.400277 Eh
Thermal correction to Enthalpy 0.401222 Eh
Thermal correction to Gibbs Free Energy 0.311684 Eh
Sum of electronic and zero-point Energies -1312.195278 Eh
Sum of electronic and thermal Energies -1312.168335 Eh
Sum of electronic and thermal Enthalpies -1312.167391 Eh
Sum of electronic and thermal Free Energies -1312.256929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7905 1.2260 -0.8673 6.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6870 -148.6810 -158.4396 10.3632 5.0758 -10.4908

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