GENERAL INFO

Title: 000237735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15Cl2NO3
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: -1703.79093076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3716 2.7113 2.3931 3.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2049 -129.4601 -127.3314 3.7519 -1.0470 1.0944

JOB |

Energies

Energy Value Units
SCF Done: -1703.79092348 Eh
Zero-point correction 0.259524 Eh
Thermal correction to Energy 0.279466 Eh
Thermal correction to Enthalpy 0.280410 Eh
Thermal correction to Gibbs Free Energy 0.206788 Eh
Sum of electronic and zero-point Energies -1703.531399 Eh
Sum of electronic and thermal Energies -1703.511458 Eh
Sum of electronic and thermal Enthalpies -1703.510514 Eh
Sum of electronic and thermal Free Energies -1703.584135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1483 -3.5425 -1.0455 3.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5663 -130.0444 -128.3270 -5.1182 2.0844 1.2727

Report data Creative Commons License
This HTML file Creative Commons License