GENERAL INFO

Title: 000283374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9NO5
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: -930.429962727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7281 2.0056 -1.8389 2.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9771 -118.5400 -109.6474 -23.4987 -5.7853 -3.4706

JOB |

Energies

Energy Value Units
SCF Done: -930.429981905 Eh
Zero-point correction 0.195831 Eh
Thermal correction to Energy 0.211837 Eh
Thermal correction to Enthalpy 0.212781 Eh
Thermal correction to Gibbs Free Energy 0.151329 Eh
Sum of electronic and zero-point Energies -930.234151 Eh
Sum of electronic and thermal Energies -930.218145 Eh
Sum of electronic and thermal Enthalpies -930.217200 Eh
Sum of electronic and thermal Free Energies -930.278653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5891 1.2326 2.4632 2.8167

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5347 -117.6228 -108.6303 24.5086 2.1246 -1.7789

Report data Creative Commons License
This HTML file Creative Commons License