GENERAL INFO

Title: 000067343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 Cl 1 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: -1309.01503000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9430 -1.4397 -1.3503 3.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5411 -133.3001 -133.8746 -5.8502 -6.2908 -2.0380

JOB |

Energies

Energy Value Units
SCF Done: -1309.01504037 Eh
Zero-point correction 0.370048 Eh
Thermal correction to Energy 0.389281 Eh
Thermal correction to Enthalpy 0.390226 Eh
Thermal correction to Gibbs Free Energy 0.323687 Eh
Sum of electronic and zero-point Energies -1308.644993 Eh
Sum of electronic and thermal Energies -1308.625759 Eh
Sum of electronic and thermal Enthalpies -1308.624815 Eh
Sum of electronic and thermal Free Energies -1308.691354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0244 1.2217 -1.3836 3.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8483 -133.6747 -133.8563 -6.2262 6.4703 2.2297

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