GENERAL INFO

Title: 000272163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171485
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: -1216.70338080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3322 4.8340 -0.7210 10.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1132 -131.5253 -140.7581 -4.4981 -4.3218 3.8986

JOB |

Energies

Energy Value Units
SCF Done: -1216.70337361 Eh
Zero-point correction 0.306891 Eh
Thermal correction to Energy 0.330106 Eh
Thermal correction to Enthalpy 0.331050 Eh
Thermal correction to Gibbs Free Energy 0.247603 Eh
Sum of electronic and zero-point Energies -1216.396482 Eh
Sum of electronic and thermal Energies -1216.373267 Eh
Sum of electronic and thermal Enthalpies -1216.372323 Eh
Sum of electronic and thermal Free Energies -1216.455770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8429 -3.5707 -1.1604 10.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8238 -129.7247 -140.9161 3.0632 3.3330 -3.5480

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