GENERAL INFO

Title: 000273310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19N3O8
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: -1499.58538288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6492 -3.7347 3.2297 6.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7971 -184.6893 -166.7127 -27.5628 20.9509 -4.6673

JOB |

Energies

Energy Value Units
SCF Done: -1499.58537124 Eh
Zero-point correction 0.365603 Eh
Thermal correction to Energy 0.393903 Eh
Thermal correction to Enthalpy 0.394847 Eh
Thermal correction to Gibbs Free Energy 0.300201 Eh
Sum of electronic and zero-point Energies -1499.219769 Eh
Sum of electronic and thermal Energies -1499.191468 Eh
Sum of electronic and thermal Enthalpies -1499.190524 Eh
Sum of electronic and thermal Free Energies -1499.285171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7358 -4.4621 1.9098 6.7813

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0387 -179.8196 -170.6779 -32.7891 11.5487 -9.4443

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