GENERAL INFO

Title: 000230044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6Cl2N2O
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: -1488.58065902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2722 -0.4392 0.3773 4.3112

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3262 -99.2294 -93.5097 -0.0725 -1.1506 -4.3956

JOB |

Energies

Energy Value Units
SCF Done: -1488.58067865 Eh
Zero-point correction 0.139583 Eh
Thermal correction to Energy 0.152107 Eh
Thermal correction to Enthalpy 0.153052 Eh
Thermal correction to Gibbs Free Energy 0.099200 Eh
Sum of electronic and zero-point Energies -1488.441096 Eh
Sum of electronic and thermal Energies -1488.428571 Eh
Sum of electronic and thermal Enthalpies -1488.427627 Eh
Sum of electronic and thermal Free Energies -1488.481478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3095 0.1218 -0.0379 4.3114

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9024 -94.0622 -98.6413 2.6090 0.2493 -4.7962

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