GENERAL INFO

Title: 000165587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1547.94878239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3934 1.1022 -1.2549 4.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1996 -89.1530 -110.6668 -0.5504 0.5439 1.3375

JOB |

Energies

Energy Value Units
SCF Done: -1547.94880642 Eh
Zero-point correction 0.169218 Eh
Thermal correction to Energy 0.184153 Eh
Thermal correction to Enthalpy 0.185097 Eh
Thermal correction to Gibbs Free Energy 0.125455 Eh
Sum of electronic and zero-point Energies -1547.779588 Eh
Sum of electronic and thermal Energies -1547.764653 Eh
Sum of electronic and thermal Enthalpies -1547.763709 Eh
Sum of electronic and thermal Free Energies -1547.823351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6197 -0.7775 0.3791 4.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1529 -102.0494 -97.7176 -0.9089 -2.1270 10.3039

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