GENERAL INFO

Title: 000081283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50084
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: -1456.52729760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4193 -1.6664 -0.4288 2.2305

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7550 -102.5362 -98.1152 3.7449 6.3748 -2.4189

JOB |

Energies

Energy Value Units
SCF Done: -1456.52733257 Eh
Zero-point correction 0.162128 Eh
Thermal correction to Energy 0.174972 Eh
Thermal correction to Enthalpy 0.175916 Eh
Thermal correction to Gibbs Free Energy 0.120353 Eh
Sum of electronic and zero-point Energies -1456.365205 Eh
Sum of electronic and thermal Energies -1456.352361 Eh
Sum of electronic and thermal Enthalpies -1456.351416 Eh
Sum of electronic and thermal Free Energies -1456.406980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3350 -1.6954 -0.5646 2.2306

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7594 -100.7041 -98.4357 3.9611 6.8073 -2.2203

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