GENERAL INFO

Title: 000088014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -1229.41647863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1336 2.4484 -0.0202 2.6981

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5151 -70.5455 -66.0943 1.9374 0.0707 0.0392

JOB |

Energies

Energy Value Units
SCF Done: -1229.41648947 Eh
Zero-point correction 0.149717 Eh
Thermal correction to Energy 0.160937 Eh
Thermal correction to Enthalpy 0.161881 Eh
Thermal correction to Gibbs Free Energy 0.109641 Eh
Sum of electronic and zero-point Energies -1229.266773 Eh
Sum of electronic and thermal Energies -1229.255553 Eh
Sum of electronic and thermal Enthalpies -1229.254609 Eh
Sum of electronic and thermal Free Energies -1229.306849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9844 -2.5121 0.0078 2.6981

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8719 -70.8530 -66.0939 0.3853 -0.0213 0.0077

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