GENERAL INFO

Title: 000212215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12Cl2N2O2
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: -1567.31347762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0227 -1.5491 0.2506 1.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2210 -109.2215 -112.0720 4.0947 9.0996 -2.5119

JOB |

Energies

Energy Value Units
SCF Done: -1567.31349855 Eh
Zero-point correction 0.208093 Eh
Thermal correction to Energy 0.225652 Eh
Thermal correction to Enthalpy 0.226596 Eh
Thermal correction to Gibbs Free Energy 0.158974 Eh
Sum of electronic and zero-point Energies -1567.105406 Eh
Sum of electronic and thermal Energies -1567.087846 Eh
Sum of electronic and thermal Enthalpies -1567.086902 Eh
Sum of electronic and thermal Free Energies -1567.154524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8586 1.3688 0.9478 1.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7462 -113.2484 -109.0173 6.6285 -6.3746 2.9482

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