GENERAL INFO

Title: 000093910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Cl 2 O 2
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: -1305.72586022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -4.3355 0.0088 4.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4695 -74.8131 -78.7035 0.0111 4.9029 -0.0057

JOB |

Energies

Energy Value Units
SCF Done: -1305.72587016 Eh
Zero-point correction 0.174814 Eh
Thermal correction to Energy 0.187958 Eh
Thermal correction to Enthalpy 0.188902 Eh
Thermal correction to Gibbs Free Energy 0.133208 Eh
Sum of electronic and zero-point Energies -1305.551056 Eh
Sum of electronic and thermal Energies -1305.537912 Eh
Sum of electronic and thermal Enthalpies -1305.536968 Eh
Sum of electronic and thermal Free Energies -1305.592662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0006 -4.3355 4.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9218 -79.2509 -74.5655 -3.4798 -0.0011 0.0005

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