GENERAL INFO

Title: 000094212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -1610.52798276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9022 0.8664 1.8791 2.2573

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4066 -108.0012 -104.7095 -6.3081 18.0105 -5.1126

JOB |

Energies

Energy Value Units
SCF Done: -1610.52796194 Eh
Zero-point correction 0.248851 Eh
Thermal correction to Energy 0.267630 Eh
Thermal correction to Enthalpy 0.268574 Eh
Thermal correction to Gibbs Free Energy 0.197516 Eh
Sum of electronic and zero-point Energies -1610.279111 Eh
Sum of electronic and thermal Energies -1610.260332 Eh
Sum of electronic and thermal Enthalpies -1610.259388 Eh
Sum of electronic and thermal Free Energies -1610.330446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8558 -1.0337 -1.8148 2.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4121 -107.6897 -103.6982 2.9514 -17.1045 -6.1516

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