GENERAL INFO

Title: 000237187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Cl2NO2
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: -1510.86289471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8187 4.3248 -0.3260 4.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7276 -100.1936 -98.1082 -19.9985 -1.0192 -1.9878

JOB |

Energies

Energy Value Units
SCF Done: -1510.86291222 Eh
Zero-point correction 0.172923 Eh
Thermal correction to Energy 0.186687 Eh
Thermal correction to Enthalpy 0.187631 Eh
Thermal correction to Gibbs Free Energy 0.129290 Eh
Sum of electronic and zero-point Energies -1510.689989 Eh
Sum of electronic and thermal Energies -1510.676225 Eh
Sum of electronic and thermal Enthalpies -1510.675281 Eh
Sum of electronic and thermal Free Energies -1510.733623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5543 4.2622 1.0030 4.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6235 -97.8234 -98.7087 -20.0096 -6.3478 -0.9698

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