GENERAL INFO

Title: 000272265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O6
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: -1216.65427351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4112 -1.4694 -0.8188 2.1957

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7273 -133.5513 -153.9155 9.7587 8.0410 16.3976

JOB |

Energies

Energy Value Units
SCF Done: -1216.65423058 Eh
Zero-point correction 0.307573 Eh
Thermal correction to Energy 0.328937 Eh
Thermal correction to Enthalpy 0.329881 Eh
Thermal correction to Gibbs Free Energy 0.255465 Eh
Sum of electronic and zero-point Energies -1216.346658 Eh
Sum of electronic and thermal Energies -1216.325294 Eh
Sum of electronic and thermal Enthalpies -1216.324350 Eh
Sum of electronic and thermal Free Energies -1216.398766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1209 -2.0388 -0.8052 2.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7594 -124.1091 -155.8172 -3.0845 -0.4600 17.0397

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