GENERAL INFO

Title: 000228670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21ClO3
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: -1268.79080585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0230 1.3965 -3.3931 4.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7719 -113.0575 -125.9436 4.4511 2.0517 -4.0042

JOB |

Energies

Energy Value Units
SCF Done: -1268.79076304 Eh
Zero-point correction 0.328375 Eh
Thermal correction to Energy 0.348718 Eh
Thermal correction to Enthalpy 0.349663 Eh
Thermal correction to Gibbs Free Energy 0.277805 Eh
Sum of electronic and zero-point Energies -1268.462388 Eh
Sum of electronic and thermal Energies -1268.442045 Eh
Sum of electronic and thermal Enthalpies -1268.441100 Eh
Sum of electronic and thermal Free Energies -1268.512959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1651 3.0374 -2.6401 4.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5056 -109.9854 -126.1724 3.6736 1.1954 1.5376

Report data Creative Commons License
This HTML file Creative Commons License