GENERAL INFO

Title: 000246509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16Cl2N2O
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: -1570.72555993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5685 2.8484 0.7629 3.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8601 -129.5867 -115.7571 -6.9998 0.7294 1.1371

JOB |

Energies

Energy Value Units
SCF Done: -1570.72557753 Eh
Zero-point correction 0.262896 Eh
Thermal correction to Energy 0.281307 Eh
Thermal correction to Enthalpy 0.282252 Eh
Thermal correction to Gibbs Free Energy 0.211803 Eh
Sum of electronic and zero-point Energies -1570.462682 Eh
Sum of electronic and thermal Energies -1570.444270 Eh
Sum of electronic and thermal Enthalpies -1570.443326 Eh
Sum of electronic and thermal Free Energies -1570.513775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6653 2.7382 -0.9395 3.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4066 -129.6804 -115.8046 6.0823 0.7656 0.0352

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