GENERAL INFO

Title: 000032253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 2 N 1 O 3
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: -1624.09422260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0989 -1.6620 -0.5117 3.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7516 -128.7784 -111.6570 -5.2429 -1.4189 -5.9049

JOB |

Energies

Energy Value Units
SCF Done: -1624.09423417 Eh
Zero-point correction 0.179570 Eh
Thermal correction to Energy 0.195670 Eh
Thermal correction to Enthalpy 0.196615 Eh
Thermal correction to Gibbs Free Energy 0.134601 Eh
Sum of electronic and zero-point Energies -1623.914664 Eh
Sum of electronic and thermal Energies -1623.898564 Eh
Sum of electronic and thermal Enthalpies -1623.897620 Eh
Sum of electronic and thermal Free Energies -1623.959633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1127 1.5727 0.6814 3.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2772 -128.0586 -112.6306 5.2576 2.1427 -7.1601

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