GENERAL INFO

Title: 000019349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -1359.59186246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5523 -2.0330 -3.4654 6.8535

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7535 -80.7640 -88.4619 1.5222 -7.4590 -0.5571

JOB |

Energies

Energy Value Units
SCF Done: -1359.59186429 Eh
Zero-point correction 0.156234 Eh
Thermal correction to Energy 0.168217 Eh
Thermal correction to Enthalpy 0.169161 Eh
Thermal correction to Gibbs Free Energy 0.116770 Eh
Sum of electronic and zero-point Energies -1359.435630 Eh
Sum of electronic and thermal Energies -1359.423647 Eh
Sum of electronic and thermal Enthalpies -1359.422703 Eh
Sum of electronic and thermal Free Energies -1359.475094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7095 -3.2979 1.8697 6.8535

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0602 -81.9777 -86.1112 4.9612 -7.7633 3.5493

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