GENERAL INFO

Title: 000299493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H2Cl2N2O2
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: -1485.18671550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9028 0.0936 0.0001 4.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8668 -92.4631 -92.3257 -11.1826 -0.0017 0.0092

JOB |

Energies

Energy Value Units
SCF Done: -1485.18671207 Eh
Zero-point correction 0.083246 Eh
Thermal correction to Energy 0.096232 Eh
Thermal correction to Enthalpy 0.097176 Eh
Thermal correction to Gibbs Free Energy 0.043276 Eh
Sum of electronic and zero-point Energies -1485.103466 Eh
Sum of electronic and thermal Energies -1485.090480 Eh
Sum of electronic and thermal Enthalpies -1485.089536 Eh
Sum of electronic and thermal Free Energies -1485.143437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9018 -0.1361 -0.0001 4.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4608 -92.6616 -92.3257 11.4750 0.0014 0.0092

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