GENERAL INFO

Title: 000260525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11Cl2NO
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: -1398.82279777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4883 1.7689 0.0494 3.0534

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0336 -87.9626 -89.5982 -13.7473 -1.7390 1.6856

JOB |

Energies

Energy Value Units
SCF Done: -1398.82278470 Eh
Zero-point correction 0.183462 Eh
Thermal correction to Energy 0.197250 Eh
Thermal correction to Enthalpy 0.198194 Eh
Thermal correction to Gibbs Free Energy 0.140535 Eh
Sum of electronic and zero-point Energies -1398.639323 Eh
Sum of electronic and thermal Energies -1398.625535 Eh
Sum of electronic and thermal Enthalpies -1398.624590 Eh
Sum of electronic and thermal Free Energies -1398.682250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4257 1.5756 -0.9777 3.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3739 -86.0859 -90.5386 -11.7561 7.2725 -0.5267

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