GENERAL INFO

Title: 000227564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14Cl2O
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: -1307.89254316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2427 2.2743 0.1822 2.5980

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3674 -88.2005 -83.4417 -8.3671 3.1039 2.0755

JOB |

Energies

Energy Value Units
SCF Done: -1307.89252436 Eh
Zero-point correction 0.202881 Eh
Thermal correction to Energy 0.217008 Eh
Thermal correction to Enthalpy 0.217952 Eh
Thermal correction to Gibbs Free Energy 0.162074 Eh
Sum of electronic and zero-point Energies -1307.689643 Eh
Sum of electronic and thermal Energies -1307.675516 Eh
Sum of electronic and thermal Enthalpies -1307.674572 Eh
Sum of electronic and thermal Free Energies -1307.730450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4132 1.4094 -1.6630 2.5979

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9723 -85.5804 -83.8930 9.4034 -3.3219 2.0904

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