GENERAL INFO

Title: 000268082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14Cl2N2O
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: -1531.47374667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4488 -3.3403 -0.0062 6.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8634 -103.1838 -112.4673 9.4974 0.0324 0.0254

JOB |

Energies

Energy Value Units
SCF Done: -1531.47374328 Eh
Zero-point correction 0.232364 Eh
Thermal correction to Energy 0.249588 Eh
Thermal correction to Enthalpy 0.250532 Eh
Thermal correction to Gibbs Free Energy 0.186398 Eh
Sum of electronic and zero-point Energies -1531.241380 Eh
Sum of electronic and thermal Energies -1531.224155 Eh
Sum of electronic and thermal Enthalpies -1531.223211 Eh
Sum of electronic and thermal Free Energies -1531.287345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3916 3.4320 -0.0019 6.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7871 -103.3087 -112.4672 -10.6462 0.0056 -0.0012

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