GENERAL INFO

Title: 000017494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11667
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: -1358.43077342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1463 3.7674 -0.0094 3.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6390 -91.7229 -85.8276 2.4538 -0.0275 0.0071

JOB |

Energies

Energy Value Units
SCF Done: -1358.43083583 Eh
Zero-point correction 0.132890 Eh
Thermal correction to Energy 0.143807 Eh
Thermal correction to Enthalpy 0.144751 Eh
Thermal correction to Gibbs Free Energy 0.094918 Eh
Sum of electronic and zero-point Energies -1358.297946 Eh
Sum of electronic and thermal Energies -1358.287029 Eh
Sum of electronic and thermal Enthalpies -1358.286085 Eh
Sum of electronic and thermal Free Energies -1358.335918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6671 2.8970 0.0126 3.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0486 -90.1857 -85.8279 6.6018 -0.0324 -0.0240

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