GENERAL INFO

Title: 000042719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 Cl 1 O 3
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: -1346.09378791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2291 1.1924 4.2509 4.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6212 -133.5395 -137.1495 3.9778 11.4932 0.6691

JOB |

Energies

Energy Value Units
SCF Done: -1346.09370683 Eh
Zero-point correction 0.363191 Eh
Thermal correction to Energy 0.384239 Eh
Thermal correction to Enthalpy 0.385183 Eh
Thermal correction to Gibbs Free Energy 0.312105 Eh
Sum of electronic and zero-point Energies -1345.730516 Eh
Sum of electronic and thermal Energies -1345.709468 Eh
Sum of electronic and thermal Enthalpies -1345.708524 Eh
Sum of electronic and thermal Free Energies -1345.781602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4214 -3.9244 -1.7874 4.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3298 -133.0523 -135.3173 -11.2859 -5.2595 -0.9591

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