GENERAL INFO

Title: 000031766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 2 N 2 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: -1717.45359801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3368 -2.3841 0.0055 2.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3488 -123.4359 -134.1975 1.1051 -0.4068 0.0376

JOB |

Energies

Energy Value Units
SCF Done: -1717.45359443 Eh
Zero-point correction 0.204062 Eh
Thermal correction to Energy 0.220755 Eh
Thermal correction to Enthalpy 0.221699 Eh
Thermal correction to Gibbs Free Energy 0.159275 Eh
Sum of electronic and zero-point Energies -1717.249533 Eh
Sum of electronic and thermal Energies -1717.232839 Eh
Sum of electronic and thermal Enthalpies -1717.231895 Eh
Sum of electronic and thermal Free Energies -1717.294320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6713 -2.1629 -0.0132 2.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0439 -122.7961 -134.1991 0.9371 -0.3865 0.0303

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