GENERAL INFO

Title: 000264108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H3Cl9O3
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: -4747.50264732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5005 -1.8750 0.1350 2.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1376 -200.9941 -180.6228 3.5544 1.0494 2.0779

JOB |

Energies

Energy Value Units
SCF Done: -4747.50253585 Eh
Zero-point correction 0.113099 Eh
Thermal correction to Energy 0.135589 Eh
Thermal correction to Enthalpy 0.136533 Eh
Thermal correction to Gibbs Free Energy 0.060433 Eh
Sum of electronic and zero-point Energies -4747.389437 Eh
Sum of electronic and thermal Energies -4747.366947 Eh
Sum of electronic and thermal Enthalpies -4747.366002 Eh
Sum of electronic and thermal Free Energies -4747.442102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6339 -1.7614 0.1116 2.4051

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8255 -202.3620 -180.3436 -2.0498 1.2883 0.2080

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