GENERAL INFO

Title: 000253512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14Cl2N2O2
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: -1644.55643489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7383 -1.5175 -3.4703 9.5238

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7327 -124.0596 -115.4788 7.0317 17.4054 5.6181

JOB |

Energies

Energy Value Units
SCF Done: -1644.55647605 Eh
Zero-point correction 0.243854 Eh
Thermal correction to Energy 0.262074 Eh
Thermal correction to Enthalpy 0.263018 Eh
Thermal correction to Gibbs Free Energy 0.193028 Eh
Sum of electronic and zero-point Energies -1644.312622 Eh
Sum of electronic and thermal Energies -1644.294402 Eh
Sum of electronic and thermal Enthalpies -1644.293458 Eh
Sum of electronic and thermal Free Energies -1644.363448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6054 -2.5729 -3.1676 9.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9816 -119.2809 -118.1944 10.9020 10.3378 8.0533

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