GENERAL INFO

Title: 000290697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7NO4
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: -663.888045645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9056 4.5313 -0.8993 4.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7635 -68.9701 -77.4421 3.2831 -0.5460 8.5797

JOB |

Energies

Energy Value Units
SCF Done: -663.888078297 Eh
Zero-point correction 0.140568 Eh
Thermal correction to Energy 0.152726 Eh
Thermal correction to Enthalpy 0.153670 Eh
Thermal correction to Gibbs Free Energy 0.100801 Eh
Sum of electronic and zero-point Energies -663.747510 Eh
Sum of electronic and thermal Energies -663.735352 Eh
Sum of electronic and thermal Enthalpies -663.734408 Eh
Sum of electronic and thermal Free Energies -663.787277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9054 3.7940 1.4610 4.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3533 -64.1426 -78.9938 -3.2748 -2.1631 -6.0619

Report data Creative Commons License
This HTML file Creative Commons License