GENERAL INFO

Title: 000066334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Cl 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: -1154.27499525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3532 -1.0454 1.9430 4.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3577 -63.7994 -61.2640 0.3469 0.6089 2.8857

JOB |

Energies

Energy Value Units
SCF Done: -1154.27499787 Eh
Zero-point correction 0.149039 Eh
Thermal correction to Energy 0.157107 Eh
Thermal correction to Enthalpy 0.158052 Eh
Thermal correction to Gibbs Free Energy 0.115777 Eh
Sum of electronic and zero-point Energies -1154.125959 Eh
Sum of electronic and thermal Energies -1154.117890 Eh
Sum of electronic and thermal Enthalpies -1154.116946 Eh
Sum of electronic and thermal Free Energies -1154.159221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1760 -1.8221 1.6446 4.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2653 -64.3320 -59.8686 0.9578 -0.3471 1.6666

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