GENERAL INFO

Title: 000154174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -1230.59148676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9371 1.4743 1.6240 2.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9822 -71.5412 -67.6568 -10.5297 8.2628 3.3026

JOB |

Energies

Energy Value Units
SCF Done: -1230.59147734 Eh
Zero-point correction 0.171249 Eh
Thermal correction to Energy 0.182079 Eh
Thermal correction to Enthalpy 0.183023 Eh
Thermal correction to Gibbs Free Energy 0.133252 Eh
Sum of electronic and zero-point Energies -1230.420228 Eh
Sum of electronic and thermal Energies -1230.409399 Eh
Sum of electronic and thermal Enthalpies -1230.408455 Eh
Sum of electronic and thermal Free Energies -1230.458225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7773 1.1709 1.9271 2.3851

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6010 -66.0523 -66.1284 -11.0434 4.3453 -0.7458

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