GENERAL INFO

Title: 000016550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -1155.46427468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9313 -0.3353 -0.2497 1.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6857 -71.5179 -63.2393 3.2540 -1.2730 1.2840

JOB |

Energies

Energy Value Units
SCF Done: -1155.46432022 Eh
Zero-point correction 0.168179 Eh
Thermal correction to Energy 0.178737 Eh
Thermal correction to Enthalpy 0.179682 Eh
Thermal correction to Gibbs Free Energy 0.130411 Eh
Sum of electronic and zero-point Energies -1155.296141 Eh
Sum of electronic and thermal Energies -1155.285583 Eh
Sum of electronic and thermal Enthalpies -1155.284639 Eh
Sum of electronic and thermal Free Energies -1155.333909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9131 -0.3647 0.2745 1.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5588 -71.0966 -62.9910 -4.0446 -0.5449 0.1338

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