GENERAL INFO

Title: 000081070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 2 O 3
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: -1492.63684587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1417 -0.4913 0.1725 0.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3373 -90.4035 -96.4186 6.7429 -6.1708 3.2363

JOB |

Energies

Energy Value Units
SCF Done: -1492.63686533 Eh
Zero-point correction 0.150796 Eh
Thermal correction to Energy 0.165589 Eh
Thermal correction to Enthalpy 0.166533 Eh
Thermal correction to Gibbs Free Energy 0.107706 Eh
Sum of electronic and zero-point Energies -1492.486069 Eh
Sum of electronic and thermal Energies -1492.471276 Eh
Sum of electronic and thermal Enthalpies -1492.470332 Eh
Sum of electronic and thermal Free Energies -1492.529159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2809 0.3672 0.2790 0.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9185 -84.8096 -98.3483 6.0965 6.7392 0.4962

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