GENERAL INFO

Title: 000297912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Cl2NO
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: -1397.68070020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8557 -0.1587 2.9969 3.5285

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7566 -87.3687 -93.9174 -3.8323 7.1846 2.0843

JOB |

Energies

Energy Value Units
SCF Done: -1397.68069364 Eh
Zero-point correction 0.160034 Eh
Thermal correction to Energy 0.173464 Eh
Thermal correction to Enthalpy 0.174408 Eh
Thermal correction to Gibbs Free Energy 0.118993 Eh
Sum of electronic and zero-point Energies -1397.520660 Eh
Sum of electronic and thermal Energies -1397.507230 Eh
Sum of electronic and thermal Enthalpies -1397.506286 Eh
Sum of electronic and thermal Free Energies -1397.561701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0498 0.7104 -2.7827 3.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0224 -88.1286 -94.3139 4.6534 -6.7120 3.6379

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