GENERAL INFO

Title: 000101724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 Cl 1 O 1
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: -924.632017582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3239 -2.0889 0.0454 4.8023

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0435 -84.7932 -75.7706 2.9671 0.6677 -1.0703

JOB |

Energies

Energy Value Units
SCF Done: -924.632037801 Eh
Zero-point correction 0.226748 Eh
Thermal correction to Energy 0.239151 Eh
Thermal correction to Enthalpy 0.240095 Eh
Thermal correction to Gibbs Free Energy 0.189248 Eh
Sum of electronic and zero-point Energies -924.405290 Eh
Sum of electronic and thermal Energies -924.392887 Eh
Sum of electronic and thermal Enthalpies -924.391942 Eh
Sum of electronic and thermal Free Energies -924.442790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8609 -2.8546 0.0496 4.8018

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1760 -86.2430 -75.7847 2.9268 0.3768 -1.1957

Report data Creative Commons License
This HTML file Creative Commons License