GENERAL INFO

Title: 000230126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141075
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: -1436.92723404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5328 -1.7487 -2.3365 2.9666

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0835 -88.5976 -96.0148 9.4384 -5.9464 -0.1652

JOB |

Energies

Energy Value Units
SCF Done: -1436.92726906 Eh
Zero-point correction 0.189232 Eh
Thermal correction to Energy 0.203784 Eh
Thermal correction to Enthalpy 0.204728 Eh
Thermal correction to Gibbs Free Energy 0.144034 Eh
Sum of electronic and zero-point Energies -1436.738037 Eh
Sum of electronic and thermal Energies -1436.723485 Eh
Sum of electronic and thermal Enthalpies -1436.722541 Eh
Sum of electronic and thermal Free Energies -1436.783235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3531 -1.9025 2.2489 2.9668

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8555 -86.3688 -96.1392 -5.1976 -7.3505 0.7189

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