GENERAL INFO

Title: 000013916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Cl 2 N 2 O 2
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: -1563.65379665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9024 -2.7897 -1.7027 4.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2714 -106.7812 -108.2769 13.4018 -9.7289 -2.7301

JOB |

Energies

Energy Value Units
SCF Done: -1563.65379529 Eh
Zero-point correction 0.142860 Eh
Thermal correction to Energy 0.156817 Eh
Thermal correction to Enthalpy 0.157761 Eh
Thermal correction to Gibbs Free Energy 0.099936 Eh
Sum of electronic and zero-point Energies -1563.510935 Eh
Sum of electronic and thermal Energies -1563.496978 Eh
Sum of electronic and thermal Enthalpies -1563.496034 Eh
Sum of electronic and thermal Free Energies -1563.553860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2583 0.8778 -2.7787 4.3713

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0758 -94.8976 -110.2917 19.5914 2.5156 2.1754

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