GENERAL INFO

Title: 000278044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl2N2O
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: -1604.03724018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4433 -0.5935 -0.0095 6.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6834 -114.6473 -122.2744 -19.2542 0.0604 -0.0088

JOB |

Energies

Energy Value Units
SCF Done: -1604.03724062 Eh
Zero-point correction 0.181677 Eh
Thermal correction to Energy 0.196366 Eh
Thermal correction to Enthalpy 0.197311 Eh
Thermal correction to Gibbs Free Energy 0.139652 Eh
Sum of electronic and zero-point Energies -1603.855564 Eh
Sum of electronic and thermal Energies -1603.840874 Eh
Sum of electronic and thermal Enthalpies -1603.839930 Eh
Sum of electronic and thermal Free Energies -1603.897589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4607 -0.3605 -0.0095 6.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7402 -113.4058 -122.2753 -20.7392 0.0602 -0.0130

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