GENERAL INFO

Title: 000179490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1569.94274481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0551 1.0851 1.1879 1.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4788 -102.5832 -111.7061 -3.2604 0.0993 4.1930

JOB |

Energies

Energy Value Units
SCF Done: -1569.94276519 Eh
Zero-point correction 0.184367 Eh
Thermal correction to Energy 0.200826 Eh
Thermal correction to Enthalpy 0.201770 Eh
Thermal correction to Gibbs Free Energy 0.137295 Eh
Sum of electronic and zero-point Energies -1569.758398 Eh
Sum of electronic and thermal Energies -1569.741939 Eh
Sum of electronic and thermal Enthalpies -1569.740995 Eh
Sum of electronic and thermal Free Energies -1569.805470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0513 -1.5075 -0.5624 1.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4385 -100.6338 -113.1996 2.3996 -1.4272 -1.0404

Report data Creative Commons License
This HTML file Creative Commons License