GENERAL INFO

Title: 000229839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13Cl2NO3
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: -1512.31282054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1693 0.9131 2.1865 2.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2113 -92.7464 -102.6544 -3.4668 5.9862 3.2144

JOB |

Energies

Energy Value Units
SCF Done: -1512.31277031 Eh
Zero-point correction 0.206905 Eh
Thermal correction to Energy 0.222595 Eh
Thermal correction to Enthalpy 0.223539 Eh
Thermal correction to Gibbs Free Energy 0.162389 Eh
Sum of electronic and zero-point Energies -1512.105865 Eh
Sum of electronic and thermal Energies -1512.090176 Eh
Sum of electronic and thermal Enthalpies -1512.089232 Eh
Sum of electronic and thermal Free Energies -1512.150381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5173 1.3805 2.1929 2.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3524 -92.0996 -101.5024 -2.3207 6.4475 -0.1154

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