GENERAL INFO

Title: 000261275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14Cl2O2
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: -1344.99274290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3466 1.6783 -1.6040 2.6838

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2606 -86.1031 -81.3331 -8.2139 0.4354 -3.4886

JOB |

Energies

Energy Value Units
SCF Done: -1344.99265140 Eh
Zero-point correction 0.204526 Eh
Thermal correction to Energy 0.218288 Eh
Thermal correction to Enthalpy 0.219232 Eh
Thermal correction to Gibbs Free Energy 0.160735 Eh
Sum of electronic and zero-point Energies -1344.788125 Eh
Sum of electronic and thermal Energies -1344.774364 Eh
Sum of electronic and thermal Enthalpies -1344.773419 Eh
Sum of electronic and thermal Free Energies -1344.831917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3574 -1.9450 1.2553 2.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8874 -84.3643 -82.9855 8.0764 1.5577 -4.9098

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