GENERAL INFO

Title: 000269109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl2N2O
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: -1412.47136544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2123 1.8032 0.5985 2.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8759 -90.2589 -87.9921 1.6535 -0.3467 3.8733

JOB |

Energies

Energy Value Units
SCF Done: -1412.47131981 Eh
Zero-point correction 0.128154 Eh
Thermal correction to Energy 0.139604 Eh
Thermal correction to Enthalpy 0.140548 Eh
Thermal correction to Gibbs Free Energy 0.089315 Eh
Sum of electronic and zero-point Energies -1412.343166 Eh
Sum of electronic and thermal Energies -1412.331716 Eh
Sum of electronic and thermal Enthalpies -1412.330771 Eh
Sum of electronic and thermal Free Energies -1412.382005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1602 -1.8757 -0.4643 2.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5706 -89.0658 -88.3282 -2.3265 0.3652 4.0048

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