GENERAL INFO

Title: 000244198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5Cl2NO4
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: -1582.57381754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0445 3.2521 -1.8356 3.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0128 -101.4940 -101.6990 -8.9799 -1.2889 -0.3898

JOB |

Energies

Energy Value Units
SCF Done: -1582.57382244 Eh
Zero-point correction 0.121815 Eh
Thermal correction to Energy 0.135754 Eh
Thermal correction to Enthalpy 0.136698 Eh
Thermal correction to Gibbs Free Energy 0.078290 Eh
Sum of electronic and zero-point Energies -1582.452007 Eh
Sum of electronic and thermal Energies -1582.438069 Eh
Sum of electronic and thermal Enthalpies -1582.437125 Eh
Sum of electronic and thermal Free Energies -1582.495532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2967 -3.4958 -1.2809 3.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4360 -100.5198 -101.8042 -10.4599 2.1237 0.2653

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