GENERAL INFO

Title: 000035857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 2 N 1 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: -1358.41394826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2893 4.1034 0.0013 5.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5043 -76.9657 -88.4141 6.7646 0.0024 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -1358.41392625 Eh
Zero-point correction 0.134259 Eh
Thermal correction to Energy 0.144535 Eh
Thermal correction to Enthalpy 0.145479 Eh
Thermal correction to Gibbs Free Energy 0.096731 Eh
Sum of electronic and zero-point Energies -1358.279667 Eh
Sum of electronic and thermal Energies -1358.269392 Eh
Sum of electronic and thermal Enthalpies -1358.268448 Eh
Sum of electronic and thermal Free Energies -1358.317195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1668 -4.1985 0.0254 5.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3428 -77.5824 -88.4133 3.9305 -0.0241 -0.0667

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