GENERAL INFO

Title: 000267404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClN2O
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: -1030.43981058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0783 -2.9359 0.6824 5.0713

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4581 -81.5397 -91.4154 -1.9460 -3.4715 3.3922

JOB |

Energies

Energy Value Units
SCF Done: -1030.43978912 Eh
Zero-point correction 0.171218 Eh
Thermal correction to Energy 0.183310 Eh
Thermal correction to Enthalpy 0.184254 Eh
Thermal correction to Gibbs Free Energy 0.131818 Eh
Sum of electronic and zero-point Energies -1030.268571 Eh
Sum of electronic and thermal Energies -1030.256479 Eh
Sum of electronic and thermal Enthalpies -1030.255535 Eh
Sum of electronic and thermal Free Energies -1030.307971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2939 2.6896 -0.2102 5.0711

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3213 -82.8820 -90.2246 2.9536 4.0244 4.3663

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