GENERAL INFO

Title: 000248131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N3O7
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: -1387.59774790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3625 4.9537 -0.5804 5.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7913 -142.2264 -151.1440 -31.1732 3.3240 6.5570

JOB |

Energies

Energy Value Units
SCF Done: -1387.59770776 Eh
Zero-point correction 0.376162 Eh
Thermal correction to Energy 0.404550 Eh
Thermal correction to Enthalpy 0.405494 Eh
Thermal correction to Gibbs Free Energy 0.314517 Eh
Sum of electronic and zero-point Energies -1387.221545 Eh
Sum of electronic and thermal Energies -1387.193157 Eh
Sum of electronic and thermal Enthalpies -1387.192213 Eh
Sum of electronic and thermal Free Energies -1387.283191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9365 4.6637 2.0267 5.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0040 -150.2806 -152.7671 34.3810 11.1166 -2.9359

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