GENERAL INFO

Title: 000245589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16Cl2N2O2
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: -1645.85106831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0242 4.4048 1.0987 4.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1153 -135.5005 -121.1777 1.6163 3.1788 1.4310

JOB |

Energies

Energy Value Units
SCF Done: -1645.85108410 Eh
Zero-point correction 0.267259 Eh
Thermal correction to Energy 0.286462 Eh
Thermal correction to Enthalpy 0.287406 Eh
Thermal correction to Gibbs Free Energy 0.215894 Eh
Sum of electronic and zero-point Energies -1645.583825 Eh
Sum of electronic and thermal Energies -1645.564623 Eh
Sum of electronic and thermal Enthalpies -1645.563678 Eh
Sum of electronic and thermal Free Energies -1645.635191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1531 4.2338 1.4638 4.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6557 -136.7925 -121.1073 2.8463 4.1001 -0.2060

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