GENERAL INFO

Title: 000109681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Cl 3 O 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: -2226.53403189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2993 -1.5967 -0.6067 2.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0505 -157.4029 -143.6083 1.1966 -6.0250 -1.9270

JOB |

Energies

Energy Value Units
SCF Done: -2226.53402110 Eh
Zero-point correction 0.324898 Eh
Thermal correction to Energy 0.347807 Eh
Thermal correction to Enthalpy 0.348751 Eh
Thermal correction to Gibbs Free Energy 0.268402 Eh
Sum of electronic and zero-point Energies -2226.209123 Eh
Sum of electronic and thermal Energies -2226.186214 Eh
Sum of electronic and thermal Enthalpies -2226.185270 Eh
Sum of electronic and thermal Free Energies -2226.265619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7169 0.5326 0.7365 2.8649

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1316 -160.6103 -143.4271 4.0829 -2.2997 5.4269

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