GENERAL INFO

Title: 000149013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Cl 2 N 3 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: -1812.01754288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7807 2.1430 -0.0005 4.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3134 -146.0334 -135.3467 8.0212 -0.0136 0.0138

JOB |

Energies

Energy Value Units
SCF Done: -1812.01754000 Eh
Zero-point correction 0.248074 Eh
Thermal correction to Energy 0.268329 Eh
Thermal correction to Enthalpy 0.269273 Eh
Thermal correction to Gibbs Free Energy 0.197130 Eh
Sum of electronic and zero-point Energies -1811.769466 Eh
Sum of electronic and thermal Energies -1811.749211 Eh
Sum of electronic and thermal Enthalpies -1811.748267 Eh
Sum of electronic and thermal Free Energies -1811.820410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7735 2.1555 -0.0012 4.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2440 -146.1903 -135.3467 -8.7347 -0.0110 -0.0106

Report data Creative Commons License
This HTML file Creative Commons License