GENERAL INFO

Title: 000244462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13Cl3O2
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: -1842.41108784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6516 -1.9104 -0.3485 3.2867

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4915 -99.2239 -100.4420 1.6440 0.0084 4.0374

JOB |

Energies

Energy Value Units
SCF Done: -1842.41110691 Eh
Zero-point correction 0.198219 Eh
Thermal correction to Energy 0.214446 Eh
Thermal correction to Enthalpy 0.215390 Eh
Thermal correction to Gibbs Free Energy 0.151505 Eh
Sum of electronic and zero-point Energies -1842.212888 Eh
Sum of electronic and thermal Energies -1842.196661 Eh
Sum of electronic and thermal Enthalpies -1842.195717 Eh
Sum of electronic and thermal Free Energies -1842.259602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7581 -1.7630 -0.2940 3.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8898 -100.2320 -99.2805 2.9557 0.9248 4.2097

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