GENERAL INFO

Title: 000248596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7NO4
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: -778.072268790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5376 -0.5585 -0.2971 0.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2877 -80.5306 -104.6962 -0.3437 2.1584 2.9865

JOB |

Energies

Energy Value Units
SCF Done: -778.072267921 Eh
Zero-point correction 0.158708 Eh
Thermal correction to Energy 0.171778 Eh
Thermal correction to Enthalpy 0.172722 Eh
Thermal correction to Gibbs Free Energy 0.118124 Eh
Sum of electronic and zero-point Energies -777.913560 Eh
Sum of electronic and thermal Energies -777.900490 Eh
Sum of electronic and thermal Enthalpies -777.899545 Eh
Sum of electronic and thermal Free Energies -777.954144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5083 -0.4700 0.4582 0.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6458 -84.7290 -100.1143 2.4285 3.1341 -9.6839

Report data Creative Commons License
This HTML file Creative Commons License