GENERAL INFO

Title: 000260354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12Cl2N2O
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: -1415.99976231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7918 -0.7766 4.9135 6.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7869 -94.8332 -83.0762 2.9552 -4.0331 3.0104

JOB |

Energies

Energy Value Units
SCF Done: -1415.99973141 Eh
Zero-point correction 0.189408 Eh
Thermal correction to Energy 0.205024 Eh
Thermal correction to Enthalpy 0.205969 Eh
Thermal correction to Gibbs Free Energy 0.142791 Eh
Sum of electronic and zero-point Energies -1415.810323 Eh
Sum of electronic and thermal Energies -1415.794707 Eh
Sum of electronic and thermal Enthalpies -1415.793763 Eh
Sum of electronic and thermal Free Energies -1415.856940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9646 1.1511 -5.3859 6.2547

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4948 -87.9435 -88.4971 2.9747 -7.1396 -4.3417

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