GENERAL INFO

Title: 000222030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16Cl2O4
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: -1610.66428071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 6.2903 0.0011 6.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0262 -115.0975 -114.1678 -0.0012 8.8561 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1610.66428381 Eh
Zero-point correction 0.248292 Eh
Thermal correction to Energy 0.268009 Eh
Thermal correction to Enthalpy 0.268953 Eh
Thermal correction to Gibbs Free Energy 0.197402 Eh
Sum of electronic and zero-point Energies -1610.415992 Eh
Sum of electronic and thermal Energies -1610.396275 Eh
Sum of electronic and thermal Enthalpies -1610.395331 Eh
Sum of electronic and thermal Free Energies -1610.466882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 6.2905 -0.0019 6.2905

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6421 -113.9882 -113.5524 0.0037 9.6709 0.0003

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