GENERAL INFO

Title: 000298291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10Cl2O3
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: -1379.66238994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7001 0.9896 -3.5387 3.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9951 -80.0827 -77.6811 1.4622 1.9151 -5.9036

JOB |

Energies

Energy Value Units
SCF Done: -1379.66238590 Eh
Zero-point correction 0.158555 Eh
Thermal correction to Energy 0.170642 Eh
Thermal correction to Enthalpy 0.171586 Eh
Thermal correction to Gibbs Free Energy 0.119639 Eh
Sum of electronic and zero-point Energies -1379.503830 Eh
Sum of electronic and thermal Energies -1379.491744 Eh
Sum of electronic and thermal Enthalpies -1379.490800 Eh
Sum of electronic and thermal Free Energies -1379.542747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9634 -0.5050 3.5788 3.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2711 -81.7088 -75.4655 -2.0033 0.1330 -5.3034

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