GENERAL INFO

Title: 000222551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132563
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: -1344.97383675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0226 -3.1315 -0.0091 3.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5847 -80.6953 -84.6981 -0.1190 5.2769 0.0491

JOB |

Energies

Energy Value Units
SCF Done: -1344.97385544 Eh
Zero-point correction 0.203837 Eh
Thermal correction to Energy 0.218008 Eh
Thermal correction to Enthalpy 0.218952 Eh
Thermal correction to Gibbs Free Energy 0.161552 Eh
Sum of electronic and zero-point Energies -1344.770018 Eh
Sum of electronic and thermal Energies -1344.755847 Eh
Sum of electronic and thermal Enthalpies -1344.754903 Eh
Sum of electronic and thermal Free Energies -1344.812304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 3.1322 -0.0021 3.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3552 -78.8449 -83.9278 0.0015 -4.6017 0.0038

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