GENERAL INFO

Title: 000242644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO4
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: -741.228022971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1243 5.0686 0.0013 5.4958

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4340 -91.6120 -87.4926 -9.1022 0.0134 0.0084

JOB |

Energies

Energy Value Units
SCF Done: -741.228022424 Eh
Zero-point correction 0.175096 Eh
Thermal correction to Energy 0.188938 Eh
Thermal correction to Enthalpy 0.189882 Eh
Thermal correction to Gibbs Free Energy 0.133219 Eh
Sum of electronic and zero-point Energies -741.052926 Eh
Sum of electronic and thermal Energies -741.039084 Eh
Sum of electronic and thermal Enthalpies -741.038140 Eh
Sum of electronic and thermal Free Energies -741.094804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0995 5.0790 0.0035 5.4958

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5000 -91.7527 -87.4926 -9.2402 0.0094 0.0082

Report data Creative Commons License
This HTML file Creative Commons License