GENERAL INFO

Title: 000230647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5Cl2N3O2
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: -1465.50509710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1494 0.0270 0.1593 4.1525

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8715 -91.7761 -90.1297 -0.1266 -0.5547 0.1675

JOB |

Energies

Energy Value Units
SCF Done: -1465.50507234 Eh
Zero-point correction 0.110940 Eh
Thermal correction to Energy 0.122870 Eh
Thermal correction to Enthalpy 0.123814 Eh
Thermal correction to Gibbs Free Energy 0.070689 Eh
Sum of electronic and zero-point Energies -1465.394132 Eh
Sum of electronic and thermal Energies -1465.382202 Eh
Sum of electronic and thermal Enthalpies -1465.381258 Eh
Sum of electronic and thermal Free Energies -1465.434384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1463 -0.0984 -0.2061 4.1525

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6945 -91.7967 -90.1194 0.0835 0.4558 0.0429

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