GENERAL INFO

Title: 000281778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191718
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: -1488.58593832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0905 -0.2101 -0.4325 2.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0255 -102.9976 -113.2474 -3.1873 -5.3426 -4.2642

JOB |

Energies

Energy Value Units
SCF Done: -1488.58591682 Eh
Zero-point correction 0.136910 Eh
Thermal correction to Energy 0.151022 Eh
Thermal correction to Enthalpy 0.151966 Eh
Thermal correction to Gibbs Free Energy 0.094310 Eh
Sum of electronic and zero-point Energies -1488.449007 Eh
Sum of electronic and thermal Energies -1488.434895 Eh
Sum of electronic and thermal Enthalpies -1488.433951 Eh
Sum of electronic and thermal Free Energies -1488.491606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0259 -0.6123 0.3495 2.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6128 -107.4768 -109.3659 -0.0353 -2.7149 6.9645

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