GENERAL INFO

Title: 000226346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23ClO4
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: -1383.18289373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0987 2.4393 -0.1647 3.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7180 -137.9257 -133.6660 -0.1704 -0.2456 -0.4203

JOB |

Energies

Energy Value Units
SCF Done: -1383.18290196 Eh
Zero-point correction 0.360666 Eh
Thermal correction to Energy 0.384616 Eh
Thermal correction to Enthalpy 0.385560 Eh
Thermal correction to Gibbs Free Energy 0.303693 Eh
Sum of electronic and zero-point Energies -1382.822236 Eh
Sum of electronic and thermal Energies -1382.798286 Eh
Sum of electronic and thermal Enthalpies -1382.797342 Eh
Sum of electronic and thermal Free Energies -1382.879209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1390 2.3920 0.0763 3.9472

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0146 -137.6733 -133.6914 -0.1692 -0.3411 0.5976

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