GENERAL INFO

Title: 000253665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10Cl2N2O
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: -1452.97717744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1871 -2.0825 0.6830 3.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3323 -91.0672 -98.8078 -8.1578 -1.5220 -3.7761

JOB |

Energies

Energy Value Units
SCF Done: -1452.97720218 Eh
Zero-point correction 0.179278 Eh
Thermal correction to Energy 0.193211 Eh
Thermal correction to Enthalpy 0.194155 Eh
Thermal correction to Gibbs Free Energy 0.135547 Eh
Sum of electronic and zero-point Energies -1452.797924 Eh
Sum of electronic and thermal Energies -1452.783991 Eh
Sum of electronic and thermal Enthalpies -1452.783047 Eh
Sum of electronic and thermal Free Energies -1452.841655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3173 -1.7948 -0.8584 3.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2222 -91.1421 -98.0212 7.7533 -1.0136 4.3593

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