GENERAL INFO

Title: 000180515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 2 O 3
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: -1722.18418692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5651 0.9589 3.8791 4.0356

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4334 -137.7689 -119.1174 2.1853 0.3323 16.0100

JOB |

Energies

Energy Value Units
SCF Done: -1722.18417521 Eh
Zero-point correction 0.208583 Eh
Thermal correction to Energy 0.226822 Eh
Thermal correction to Enthalpy 0.227766 Eh
Thermal correction to Gibbs Free Energy 0.157504 Eh
Sum of electronic and zero-point Energies -1721.975592 Eh
Sum of electronic and thermal Energies -1721.957354 Eh
Sum of electronic and thermal Enthalpies -1721.956410 Eh
Sum of electronic and thermal Free Energies -1722.026671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1837 0.5691 3.8159 4.0356

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9999 -137.2922 -119.0490 -1.9551 -8.3929 15.2354

Report data Creative Commons License
This HTML file Creative Commons License