GENERAL INFO

Title: 000034419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 Cl 1 N 2 O 4
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: -1484.10521687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3834 5.7621 -1.5018 6.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8117 -141.5326 -143.5277 -3.1514 9.4281 -5.1973

JOB |

Energies

Energy Value Units
SCF Done: -1484.10526834 Eh
Zero-point correction 0.216292 Eh
Thermal correction to Energy 0.235041 Eh
Thermal correction to Enthalpy 0.235985 Eh
Thermal correction to Gibbs Free Energy 0.166107 Eh
Sum of electronic and zero-point Energies -1483.888976 Eh
Sum of electronic and thermal Energies -1483.870228 Eh
Sum of electronic and thermal Enthalpies -1483.869283 Eh
Sum of electronic and thermal Free Energies -1483.939161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7283 -5.7192 -2.5990 6.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3873 -142.7233 -138.3240 8.3608 -12.8188 4.1012

Report data Creative Commons License
This HTML file Creative Commons License