GENERAL INFO

Title: 000241749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10Cl2O
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: -1229.35706312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3284 -0.2206 1.8472 1.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4730 -75.4690 -67.0468 1.6472 -2.7206 -5.8780

JOB |

Energies

Energy Value Units
SCF Done: -1229.35700657 Eh
Zero-point correction 0.148235 Eh
Thermal correction to Energy 0.159459 Eh
Thermal correction to Enthalpy 0.160403 Eh
Thermal correction to Gibbs Free Energy 0.108512 Eh
Sum of electronic and zero-point Energies -1229.208771 Eh
Sum of electronic and thermal Energies -1229.197548 Eh
Sum of electronic and thermal Enthalpies -1229.196603 Eh
Sum of electronic and thermal Free Energies -1229.248494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4368 0.3853 1.7969 1.8890

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1606 -77.2524 -64.6158 -3.7549 -2.6367 -0.1688

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