GENERAL INFO

Title: 000051467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 O 5
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: -855.538258622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5500 3.8621 -2.4833 5.2521

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7860 -82.8997 -104.5872 -1.0718 -0.2882 -0.9425

JOB |

Energies

Energy Value Units
SCF Done: -855.538254695 Eh
Zero-point correction 0.205837 Eh
Thermal correction to Energy 0.221949 Eh
Thermal correction to Enthalpy 0.222893 Eh
Thermal correction to Gibbs Free Energy 0.161249 Eh
Sum of electronic and zero-point Energies -855.332418 Eh
Sum of electronic and thermal Energies -855.316306 Eh
Sum of electronic and thermal Enthalpies -855.315362 Eh
Sum of electronic and thermal Free Energies -855.377006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4851 -3.9881 -2.3461 5.2521

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6814 -83.6012 -104.5638 -1.4021 0.2540 0.1647

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