GENERAL INFO

Title: 000224487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6Cl2N2O
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: -1374.47663410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2648 2.9128 -0.0005 4.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8967 -82.9095 -87.0159 -10.0280 0.0021 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1374.47658165 Eh
Zero-point correction 0.122639 Eh
Thermal correction to Energy 0.134086 Eh
Thermal correction to Enthalpy 0.135031 Eh
Thermal correction to Gibbs Free Energy 0.084081 Eh
Sum of electronic and zero-point Energies -1374.353942 Eh
Sum of electronic and thermal Energies -1374.342495 Eh
Sum of electronic and thermal Enthalpies -1374.341551 Eh
Sum of electronic and thermal Free Energies -1374.392501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5363 2.5761 -0.0005 4.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0541 -85.9216 -87.0147 -8.7846 0.0021 -0.0005

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