GENERAL INFO

Title: 000235646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl2NO
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: -1436.93614254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1686 -1.7336 0.0786 2.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0522 -92.2144 -98.0166 4.6706 -0.3797 -0.2314

JOB |

Energies

Energy Value Units
SCF Done: -1436.93614784 Eh
Zero-point correction 0.189286 Eh
Thermal correction to Energy 0.202230 Eh
Thermal correction to Enthalpy 0.203175 Eh
Thermal correction to Gibbs Free Energy 0.147685 Eh
Sum of electronic and zero-point Energies -1436.746861 Eh
Sum of electronic and thermal Energies -1436.733917 Eh
Sum of electronic and thermal Enthalpies -1436.732973 Eh
Sum of electronic and thermal Free Energies -1436.788463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2167 -1.7019 -0.0015 2.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7720 -92.6956 -98.0235 3.8493 0.0013 -0.0077

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