GENERAL INFO

Title: 000045044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 2 N 2 O 1
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: -1491.00098569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3527 3.2759 1.7309 3.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8553 -103.2589 -104.9616 -5.8878 -1.1416 -1.3737

JOB |

Energies

Energy Value Units
SCF Done: -1491.00098422 Eh
Zero-point correction 0.182760 Eh
Thermal correction to Energy 0.197262 Eh
Thermal correction to Enthalpy 0.198207 Eh
Thermal correction to Gibbs Free Energy 0.139876 Eh
Sum of electronic and zero-point Energies -1490.818224 Eh
Sum of electronic and thermal Energies -1490.803722 Eh
Sum of electronic and thermal Enthalpies -1490.802778 Eh
Sum of electronic and thermal Free Energies -1490.861109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3348 3.4384 1.3970 3.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8705 -103.8485 -104.7917 -7.2759 -1.3481 -1.6651

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