GENERAL INFO

Title: 000189472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 2 N 2 O 1
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: -1414.87316984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4493 1.4983 0.4976 2.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9377 -90.3774 -89.7270 5.9203 2.4221 1.1808

JOB |

Energies

Energy Value Units
SCF Done: -1414.87317308 Eh
Zero-point correction 0.171867 Eh
Thermal correction to Energy 0.184939 Eh
Thermal correction to Enthalpy 0.185883 Eh
Thermal correction to Gibbs Free Energy 0.131868 Eh
Sum of electronic and zero-point Energies -1414.701306 Eh
Sum of electronic and thermal Energies -1414.688234 Eh
Sum of electronic and thermal Enthalpies -1414.687290 Eh
Sum of electronic and thermal Free Energies -1414.741305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5699 -1.3825 0.4667 2.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5431 -90.1596 -89.5162 4.6012 -1.6422 -1.4894

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