GENERAL INFO

Title: 000067088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -1348.26021945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3902 2.8503 -2.0524 3.5340

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6444 -148.0363 -137.5741 -18.6430 2.0927 6.3139

JOB |

Energies

Energy Value Units
SCF Done: -1348.26016795 Eh
Zero-point correction 0.398573 Eh
Thermal correction to Energy 0.419046 Eh
Thermal correction to Enthalpy 0.419990 Eh
Thermal correction to Gibbs Free Energy 0.350473 Eh
Sum of electronic and zero-point Energies -1347.861595 Eh
Sum of electronic and thermal Energies -1347.841122 Eh
Sum of electronic and thermal Enthalpies -1347.840178 Eh
Sum of electronic and thermal Free Energies -1347.909695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3725 -2.9713 -1.8765 3.5340

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9188 -147.2826 -136.6578 -18.5163 -0.7664 -5.0211

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