GENERAL INFO

Title: 000251535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10Cl2N2O
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: -1528.99516099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4164 -3.3097 -1.3946 4.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0055 -105.6371 -109.1516 11.8815 4.8503 0.6479

JOB |

Energies

Energy Value Units
SCF Done: -1528.99520535 Eh
Zero-point correction 0.187392 Eh
Thermal correction to Energy 0.202749 Eh
Thermal correction to Enthalpy 0.203693 Eh
Thermal correction to Gibbs Free Energy 0.142353 Eh
Sum of electronic and zero-point Energies -1528.807814 Eh
Sum of electronic and thermal Energies -1528.792456 Eh
Sum of electronic and thermal Enthalpies -1528.791512 Eh
Sum of electronic and thermal Free Energies -1528.852853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4352 3.5782 0.0189 4.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3540 -106.9924 -109.0627 14.2789 0.0696 -0.0014

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