GENERAL INFO

Title: 000003513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 Cl 1 N 3 O 6
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: -1727.79541677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2970 5.7019 3.9159 7.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5168 -184.4586 -153.3562 3.0208 0.3945 -5.1895

JOB |

Energies

Energy Value Units
SCF Done: -1727.79539607 Eh
Zero-point correction 0.247546 Eh
Thermal correction to Energy 0.270556 Eh
Thermal correction to Enthalpy 0.271500 Eh
Thermal correction to Gibbs Free Energy 0.191892 Eh
Sum of electronic and zero-point Energies -1727.547850 Eh
Sum of electronic and thermal Energies -1727.524840 Eh
Sum of electronic and thermal Enthalpies -1727.523896 Eh
Sum of electronic and thermal Free Energies -1727.603505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4185 5.8860 2.6073 7.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5723 -176.4228 -153.3624 4.9928 -4.5084 0.1351

Report data Creative Commons License
This HTML file Creative Commons License