GENERAL INFO

Title: 000240322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17Cl3O2
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: -1920.91170619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5216 -1.0324 -0.2925 3.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9878 -111.0018 -116.3392 -0.4704 -0.9832 -2.5798

JOB |

Energies

Energy Value Units
SCF Done: -1920.91169657 Eh
Zero-point correction 0.254182 Eh
Thermal correction to Energy 0.273254 Eh
Thermal correction to Enthalpy 0.274198 Eh
Thermal correction to Gibbs Free Energy 0.202220 Eh
Sum of electronic and zero-point Energies -1920.657515 Eh
Sum of electronic and thermal Energies -1920.638442 Eh
Sum of electronic and thermal Enthalpies -1920.637498 Eh
Sum of electronic and thermal Free Energies -1920.709477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5474 -0.9824 -0.0064 3.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8377 -113.7490 -113.5492 -0.1097 -1.4924 3.8740

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