GENERAL INFO

Title: 000123823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 Cl 1 O 4
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: -1421.19026343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3115 2.0985 -2.3379 4.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3294 -130.4438 -138.3863 -19.5037 9.4174 -3.5106

JOB |

Energies

Energy Value Units
SCF Done: -1421.19025668 Eh
Zero-point correction 0.366189 Eh
Thermal correction to Energy 0.390363 Eh
Thermal correction to Enthalpy 0.391307 Eh
Thermal correction to Gibbs Free Energy 0.306521 Eh
Sum of electronic and zero-point Energies -1420.824068 Eh
Sum of electronic and thermal Energies -1420.799894 Eh
Sum of electronic and thermal Enthalpies -1420.798950 Eh
Sum of electronic and thermal Free Energies -1420.883736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4981 2.0101 2.1349 4.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5284 -133.7570 -139.3542 24.2882 8.9364 1.6931

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