GENERAL INFO

Title: 000019025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Cl 2 O 1
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: -1150.90196889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7090 1.4338 1.6505 2.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0543 -52.0846 -54.9881 1.9870 1.8925 2.3384

JOB |

Energies

Energy Value Units
SCF Done: -1150.90205759 Eh
Zero-point correction 0.096100 Eh
Thermal correction to Energy 0.103190 Eh
Thermal correction to Enthalpy 0.104135 Eh
Thermal correction to Gibbs Free Energy 0.063600 Eh
Sum of electronic and zero-point Energies -1150.805957 Eh
Sum of electronic and thermal Energies -1150.798867 Eh
Sum of electronic and thermal Enthalpies -1150.797923 Eh
Sum of electronic and thermal Free Energies -1150.838458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3278 1.5578 1.8730 2.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6364 -51.1445 -54.8176 1.0991 0.0615 2.9536

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