GENERAL INFO

Title: 000147882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 10 Cl 2 N 2 O 3
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: -1983.69334199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7960 -0.9241 -0.0584 6.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.8761 -156.1207 -159.3244 -5.8496 -3.9940 6.4533

JOB |

Energies

Energy Value Units
SCF Done: -1983.69334064 Eh
Zero-point correction 0.242659 Eh
Thermal correction to Energy 0.263832 Eh
Thermal correction to Enthalpy 0.264777 Eh
Thermal correction to Gibbs Free Energy 0.189434 Eh
Sum of electronic and zero-point Energies -1983.450682 Eh
Sum of electronic and thermal Energies -1983.429508 Eh
Sum of electronic and thermal Enthalpies -1983.428564 Eh
Sum of electronic and thermal Free Energies -1983.503907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8084 0.4588 -0.6937 6.8590

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.3312 -151.3355 -163.9103 5.5294 -2.5772 -2.4879

Report data Creative Commons License
This HTML file Creative Commons License