GENERAL INFO

Title: 000081060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 2 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: -1342.36551478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2605 -1.3439 3.3306 5.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4362 -78.2216 -89.5478 2.5273 7.5561 1.0415

JOB |

Energies

Energy Value Units
SCF Done: -1342.36550508 Eh
Zero-point correction 0.142632 Eh
Thermal correction to Energy 0.153150 Eh
Thermal correction to Enthalpy 0.154094 Eh
Thermal correction to Gibbs Free Energy 0.105148 Eh
Sum of electronic and zero-point Energies -1342.222873 Eh
Sum of electronic and thermal Energies -1342.212355 Eh
Sum of electronic and thermal Enthalpies -1342.211411 Eh
Sum of electronic and thermal Free Energies -1342.260358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4159 -1.0311 -3.2387 5.5725

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6451 -77.6779 -89.8376 -1.7161 8.9266 -0.2524

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