GENERAL INFO

Title: 000191772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 Cl 1 O 5
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: -1458.30905908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8847 2.3145 -1.2931 3.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4958 -154.7074 -131.8912 -9.0023 5.5024 0.9889

JOB |

Energies

Energy Value Units
SCF Done: -1458.30902062 Eh
Zero-point correction 0.366571 Eh
Thermal correction to Energy 0.389976 Eh
Thermal correction to Enthalpy 0.390920 Eh
Thermal correction to Gibbs Free Energy 0.311867 Eh
Sum of electronic and zero-point Energies -1457.942449 Eh
Sum of electronic and thermal Energies -1457.919045 Eh
Sum of electronic and thermal Enthalpies -1457.918101 Eh
Sum of electronic and thermal Free Energies -1457.997154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8278 2.1686 1.6297 3.9186

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2554 -155.5384 -133.1067 8.2788 6.3651 -4.4737

Report data Creative Commons License
This HTML file Creative Commons License