GENERAL INFO

Title: 000118490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -1304.29004158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7664 -0.0001 -0.9836 1.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1900 -81.5041 -80.9336 0.0024 -4.7560 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1304.29004302 Eh
Zero-point correction 0.138544 Eh
Thermal correction to Energy 0.149684 Eh
Thermal correction to Enthalpy 0.150628 Eh
Thermal correction to Gibbs Free Energy 0.099325 Eh
Sum of electronic and zero-point Energies -1304.151499 Eh
Sum of electronic and thermal Energies -1304.140359 Eh
Sum of electronic and thermal Enthalpies -1304.139415 Eh
Sum of electronic and thermal Free Energies -1304.190718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7585 0.0013 -0.9897 1.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8884 -81.5040 -81.1468 0.0328 4.5020 0.0074

Report data Creative Commons License
This HTML file Creative Commons License