GENERAL INFO

Title: 000222513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Cl2O4
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: -1758.09236347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8677 -1.1943 -2.5266 3.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9880 -126.3829 -129.8667 9.8535 1.0330 -11.0868

JOB |

Energies

Energy Value Units
SCF Done: -1758.09234020 Eh
Zero-point correction 0.184547 Eh
Thermal correction to Energy 0.202484 Eh
Thermal correction to Enthalpy 0.203428 Eh
Thermal correction to Gibbs Free Energy 0.136544 Eh
Sum of electronic and zero-point Energies -1757.907793 Eh
Sum of electronic and thermal Energies -1757.889856 Eh
Sum of electronic and thermal Enthalpies -1757.888912 Eh
Sum of electronic and thermal Free Energies -1757.955796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8576 2.3432 1.5354 3.3614

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2524 -140.1155 -119.2006 -7.6368 3.4604 -3.9448

Report data Creative Commons License
This HTML file Creative Commons License