GENERAL INFO

Title: 000297862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25N3O6
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: -1314.94154034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4749 -2.1782 -0.1951 2.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3422 -149.8612 -153.7503 17.1264 -4.7675 -0.7661

JOB |

Energies

Energy Value Units
SCF Done: -1314.94152164 Eh
Zero-point correction 0.418581 Eh
Thermal correction to Energy 0.446212 Eh
Thermal correction to Enthalpy 0.447156 Eh
Thermal correction to Gibbs Free Energy 0.355175 Eh
Sum of electronic and zero-point Energies -1314.522941 Eh
Sum of electronic and thermal Energies -1314.495310 Eh
Sum of electronic and thermal Enthalpies -1314.494366 Eh
Sum of electronic and thermal Free Energies -1314.586346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9573 2.2301 -1.0318 2.6371

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9632 -154.9223 -155.0013 19.9983 -3.9724 4.1891

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