GENERAL INFO

Title: 000212014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17Cl3O
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: -2112.18165086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1379 -0.9186 1.2360 1.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5935 -143.7837 -141.7729 -5.0867 -3.4963 1.7573

JOB |

Energies

Energy Value Units
SCF Done: -2112.18166727 Eh
Zero-point correction 0.290762 Eh
Thermal correction to Energy 0.312184 Eh
Thermal correction to Enthalpy 0.313128 Eh
Thermal correction to Gibbs Free Energy 0.238261 Eh
Sum of electronic and zero-point Energies -2111.890906 Eh
Sum of electronic and thermal Energies -2111.869484 Eh
Sum of electronic and thermal Enthalpies -2111.868539 Eh
Sum of electronic and thermal Free Energies -2111.943406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7642 1.0762 -1.3863 1.9141

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1424 -140.6671 -142.5796 1.8301 2.1910 2.8932

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