GENERAL INFO

Title: 000023687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Cl 2 O 4
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: -1456.03064250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7796 -0.7746 -0.4365 1.1825

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4711 -92.9705 -87.5300 2.6064 1.3191 -5.1098

JOB |

Energies

Energy Value Units
SCF Done: -1456.03070880 Eh
Zero-point correction 0.185359 Eh
Thermal correction to Energy 0.199298 Eh
Thermal correction to Enthalpy 0.200242 Eh
Thermal correction to Gibbs Free Energy 0.143481 Eh
Sum of electronic and zero-point Energies -1455.845350 Eh
Sum of electronic and thermal Energies -1455.831411 Eh
Sum of electronic and thermal Enthalpies -1455.830467 Eh
Sum of electronic and thermal Free Energies -1455.887228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7688 -0.7000 -0.5628 1.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5173 -92.6706 -88.0838 2.5693 1.2915 -5.3986

Report data Creative Commons License
This HTML file Creative Commons License