GENERAL INFO

Title: 000229239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO6
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: -1161.38159138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4295 3.1005 0.1958 5.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2199 -138.7205 -132.3053 -12.0413 -9.5028 -0.2919

JOB |

Energies

Energy Value Units
SCF Done: -1161.38158773 Eh
Zero-point correction 0.288346 Eh
Thermal correction to Energy 0.310348 Eh
Thermal correction to Enthalpy 0.311293 Eh
Thermal correction to Gibbs Free Energy 0.232704 Eh
Sum of electronic and zero-point Energies -1161.093242 Eh
Sum of electronic and thermal Energies -1161.071239 Eh
Sum of electronic and thermal Enthalpies -1161.070295 Eh
Sum of electronic and thermal Free Energies -1161.148884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4163 -1.7996 -2.5549 5.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8537 -135.0220 -136.1661 -16.0085 -3.6568 -2.6242

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