GENERAL INFO

Title: 000254521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157245
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: -1268.78634650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5122 -1.4834 1.7669 4.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7322 -105.5767 -125.2031 7.9050 -1.3211 -2.4681

JOB |

Energies

Energy Value Units
SCF Done: -1268.78632822 Eh
Zero-point correction 0.328603 Eh
Thermal correction to Energy 0.349924 Eh
Thermal correction to Enthalpy 0.350868 Eh
Thermal correction to Gibbs Free Energy 0.274116 Eh
Sum of electronic and zero-point Energies -1268.457726 Eh
Sum of electronic and thermal Energies -1268.436404 Eh
Sum of electronic and thermal Enthalpies -1268.435460 Eh
Sum of electronic and thermal Free Energies -1268.512212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8295 2.5822 1.7277 4.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2060 -103.7628 -125.6932 -1.5059 0.3439 1.9375

Report data Creative Commons License
This HTML file Creative Commons License