GENERAL INFO

Title: 000249762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Cl2NO3
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: -1586.02699837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2795 -0.3532 -2.5010 2.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2529 -107.1236 -101.2997 -9.7136 0.4166 5.0479

JOB |

Energies

Energy Value Units
SCF Done: -1586.02694959 Eh
Zero-point correction 0.175254 Eh
Thermal correction to Energy 0.191002 Eh
Thermal correction to Enthalpy 0.191947 Eh
Thermal correction to Gibbs Free Energy 0.126372 Eh
Sum of electronic and zero-point Energies -1585.851696 Eh
Sum of electronic and thermal Energies -1585.835947 Eh
Sum of electronic and thermal Enthalpies -1585.835003 Eh
Sum of electronic and thermal Free Energies -1585.900578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8742 0.7386 -2.5897 2.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4619 -105.8961 -103.5529 -9.9561 -2.3667 -3.9309

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