GENERAL INFO

Title: 000187218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1456.54250805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4326 1.3458 -0.4130 2.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8297 -101.2695 -101.1650 -2.8259 -1.2258 2.8616

JOB |

Energies

Energy Value Units
SCF Done: -1456.54253480 Eh
Zero-point correction 0.162629 Eh
Thermal correction to Energy 0.175465 Eh
Thermal correction to Enthalpy 0.176410 Eh
Thermal correction to Gibbs Free Energy 0.122191 Eh
Sum of electronic and zero-point Energies -1456.379905 Eh
Sum of electronic and thermal Energies -1456.367069 Eh
Sum of electronic and thermal Enthalpies -1456.366125 Eh
Sum of electronic and thermal Free Energies -1456.420344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3350 -1.0088 -1.1111 2.0086

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6760 -97.6131 -103.7951 -4.5048 -1.2728 -0.8204

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