GENERAL INFO

Title: 000258336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10Cl4O3
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: -2680.19416141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3789 0.9676 1.1485 4.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8879 -168.6457 -155.6530 -2.9475 -0.5621 -6.9458

JOB |

Energies

Energy Value Units
SCF Done: -2680.19413112 Eh
Zero-point correction 0.215482 Eh
Thermal correction to Energy 0.237582 Eh
Thermal correction to Enthalpy 0.238526 Eh
Thermal correction to Gibbs Free Energy 0.161631 Eh
Sum of electronic and zero-point Energies -2679.978649 Eh
Sum of electronic and thermal Energies -2679.956549 Eh
Sum of electronic and thermal Enthalpies -2679.955605 Eh
Sum of electronic and thermal Free Energies -2680.032500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2718 0.8803 1.5503 4.6289

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8875 -166.9077 -157.1832 -4.4364 -2.6892 -7.8522

Report data Creative Commons License
This HTML file Creative Commons License