GENERAL INFO

Title: 000273079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6Cl2N2O2
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: -1563.73183246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0717 0.4730 0.1716 2.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0748 -115.8097 -115.5590 5.5516 4.6926 -7.1900

JOB |

Energies

Energy Value Units
SCF Done: -1563.73186956 Eh
Zero-point correction 0.140624 Eh
Thermal correction to Energy 0.155834 Eh
Thermal correction to Enthalpy 0.156778 Eh
Thermal correction to Gibbs Free Energy 0.096375 Eh
Sum of electronic and zero-point Energies -1563.591246 Eh
Sum of electronic and thermal Energies -1563.576035 Eh
Sum of electronic and thermal Enthalpies -1563.575091 Eh
Sum of electronic and thermal Free Energies -1563.635495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0066 -0.7156 0.0799 2.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0671 -123.5872 -108.9396 -2.9250 -0.0769 -2.6519

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