GENERAL INFO

Title: 000251989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Cl2NO2
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: -1623.76609033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6410 4.6801 -0.0323 4.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3398 -115.7985 -118.7116 -4.7501 -1.3648 0.4965

JOB |

Energies

Energy Value Units
SCF Done: -1623.76608273 Eh
Zero-point correction 0.166480 Eh
Thermal correction to Energy 0.181012 Eh
Thermal correction to Enthalpy 0.181956 Eh
Thermal correction to Gibbs Free Energy 0.123480 Eh
Sum of electronic and zero-point Energies -1623.599603 Eh
Sum of electronic and thermal Energies -1623.585071 Eh
Sum of electronic and thermal Enthalpies -1623.584127 Eh
Sum of electronic and thermal Free Energies -1623.642602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5259 -4.6946 0.0260 4.7240

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1193 -117.0068 -118.7038 -5.2188 1.4499 -0.5290

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