GENERAL INFO

Title: 000113334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 2 O 1
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: -1381.62301996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7745 4.1540 0.0685 6.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2926 -83.8734 -97.2604 7.2846 5.0939 2.6759

JOB |

Energies

Energy Value Units
SCF Done: -1381.62301492 Eh
Zero-point correction 0.171925 Eh
Thermal correction to Energy 0.185327 Eh
Thermal correction to Enthalpy 0.186272 Eh
Thermal correction to Gibbs Free Energy 0.128919 Eh
Sum of electronic and zero-point Energies -1381.451090 Eh
Sum of electronic and thermal Energies -1381.437687 Eh
Sum of electronic and thermal Enthalpies -1381.436743 Eh
Sum of electronic and thermal Free Energies -1381.494096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1200 -4.7707 0.5696 6.3292

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0045 -86.0157 -93.3737 2.7858 -7.4445 -5.7683

Report data Creative Commons License
This HTML file Creative Commons License