GENERAL INFO

Title: 000060765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45336
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: -1421.19026276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3100 -2.0974 2.3400 4.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3718 -130.4237 -138.3960 19.4659 -9.4497 -3.5092

JOB |

Energies

Energy Value Units
SCF Done: -1421.19025608 Eh
Zero-point correction 0.366187 Eh
Thermal correction to Energy 0.390364 Eh
Thermal correction to Enthalpy 0.391308 Eh
Thermal correction to Gibbs Free Energy 0.306479 Eh
Sum of electronic and zero-point Energies -1420.824070 Eh
Sum of electronic and thermal Energies -1420.799892 Eh
Sum of electronic and thermal Enthalpies -1420.798948 Eh
Sum of electronic and thermal Free Energies -1420.883777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4974 2.0095 2.1356 4.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5498 -133.7480 -139.3603 24.2847 8.9578 1.6836

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