GENERAL INFO

Title: 000260107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO5
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: -1046.96638593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1032 4.9785 -0.6861 5.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6455 -135.8705 -121.4657 17.7527 14.3122 -1.2570

JOB |

Energies

Energy Value Units
SCF Done: -1046.96637701 Eh
Zero-point correction 0.256651 Eh
Thermal correction to Energy 0.276358 Eh
Thermal correction to Enthalpy 0.277303 Eh
Thermal correction to Gibbs Free Energy 0.205557 Eh
Sum of electronic and zero-point Energies -1046.709726 Eh
Sum of electronic and thermal Energies -1046.690019 Eh
Sum of electronic and thermal Enthalpies -1046.689074 Eh
Sum of electronic and thermal Free Energies -1046.760820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3648 4.4845 1.9941 5.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3911 -129.6652 -126.6759 9.9350 21.4850 -5.5740

Report data Creative Commons License
This HTML file Creative Commons License