GENERAL INFO

Title: 000283373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180253
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: -930.429783440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0716 1.2120 -1.1706 4.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6088 -109.2144 -110.5786 -13.6203 12.1813 2.0809

JOB |

Energies

Energy Value Units
SCF Done: -930.429765516 Eh
Zero-point correction 0.195848 Eh
Thermal correction to Energy 0.211840 Eh
Thermal correction to Enthalpy 0.212785 Eh
Thermal correction to Gibbs Free Energy 0.151243 Eh
Sum of electronic and zero-point Energies -930.233918 Eh
Sum of electronic and thermal Energies -930.217925 Eh
Sum of electronic and thermal Enthalpies -930.216981 Eh
Sum of electronic and thermal Free Energies -930.278522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9872 -1.8191 0.4590 4.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6677 -110.6579 -107.9813 17.5432 0.5643 -0.2170

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