GENERAL INFO

Title: 000184248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1272.16750059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4470 0.2472 1.5038 2.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3393 -118.1662 -129.4830 2.2185 -2.2555 2.1463

JOB |

Energies

Energy Value Units
SCF Done: -1272.16734933 Eh
Zero-point correction 0.378305 Eh
Thermal correction to Energy 0.401285 Eh
Thermal correction to Enthalpy 0.402229 Eh
Thermal correction to Gibbs Free Energy 0.324824 Eh
Sum of electronic and zero-point Energies -1271.789045 Eh
Sum of electronic and thermal Energies -1271.766064 Eh
Sum of electronic and thermal Enthalpies -1271.765120 Eh
Sum of electronic and thermal Free Energies -1271.842526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5319 0.1108 -1.3739 2.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3431 -118.2678 -129.3821 0.3737 3.4213 2.7076

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