GENERAL INFO

Title: 000053223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 2 O 6
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: -1757.30619759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4138 -1.1527 -2.5808 5.2413

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2045 -110.0946 -116.3578 -0.0516 -4.8429 12.1613

JOB |

Energies

Energy Value Units
SCF Done: -1757.30620313 Eh
Zero-point correction 0.190398 Eh
Thermal correction to Energy 0.209979 Eh
Thermal correction to Enthalpy 0.210923 Eh
Thermal correction to Gibbs Free Energy 0.141411 Eh
Sum of electronic and zero-point Energies -1757.115805 Eh
Sum of electronic and thermal Energies -1757.096224 Eh
Sum of electronic and thermal Enthalpies -1757.095280 Eh
Sum of electronic and thermal Free Energies -1757.164792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3229 -1.3872 2.6191 5.2413

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6131 -109.4645 -117.0500 0.6985 -4.4950 -11.6523

Report data Creative Commons License
This HTML file Creative Commons License