GENERAL INFO

Title: 000278438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9ClN2O2
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: -1029.46863224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8962 1.5764 1.6409 2.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0184 -82.9613 -84.6693 -11.9383 5.7571 3.3167

JOB |

Energies

Energy Value Units
SCF Done: -1029.46857000 Eh
Zero-point correction 0.164030 Eh
Thermal correction to Energy 0.176406 Eh
Thermal correction to Enthalpy 0.177351 Eh
Thermal correction to Gibbs Free Energy 0.121748 Eh
Sum of electronic and zero-point Energies -1029.304540 Eh
Sum of electronic and thermal Energies -1029.292164 Eh
Sum of electronic and thermal Enthalpies -1029.291219 Eh
Sum of electronic and thermal Free Energies -1029.346822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9304 1.5486 1.6277 2.9621

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8613 -82.5253 -82.8089 -13.9855 4.7176 2.2958

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