GENERAL INFO

Title: 000181036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 3 O 2
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: -1991.05895614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1390 1.7392 3.5873 5.0741

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5865 -126.0382 -113.7431 -3.7525 -14.3407 0.8423

JOB |

Energies

Energy Value Units
SCF Done: -1991.05904484 Eh
Zero-point correction 0.156338 Eh
Thermal correction to Energy 0.171785 Eh
Thermal correction to Enthalpy 0.172730 Eh
Thermal correction to Gibbs Free Energy 0.112270 Eh
Sum of electronic and zero-point Energies -1990.902707 Eh
Sum of electronic and thermal Energies -1990.887259 Eh
Sum of electronic and thermal Enthalpies -1990.886315 Eh
Sum of electronic and thermal Free Energies -1990.946775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7900 -3.6098 -2.2208 5.0741

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6689 -118.7636 -117.3034 11.6617 10.5011 7.4362

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