GENERAL INFO

Title: 000258014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClO
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: -1152.94272906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8775 -1.6168 -0.6646 2.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1533 -103.8203 -115.1382 -1.8790 0.3591 -2.7237

JOB |

Energies

Energy Value Units
SCF Done: -1152.94273190 Eh
Zero-point correction 0.259772 Eh
Thermal correction to Energy 0.276952 Eh
Thermal correction to Enthalpy 0.277896 Eh
Thermal correction to Gibbs Free Energy 0.210827 Eh
Sum of electronic and zero-point Energies -1152.682960 Eh
Sum of electronic and thermal Energies -1152.665780 Eh
Sum of electronic and thermal Enthalpies -1152.664836 Eh
Sum of electronic and thermal Free Energies -1152.731905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8760 1.6100 0.6851 2.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5000 -103.6167 -114.9921 0.9904 -0.8182 -2.4940

Report data Creative Commons License
This HTML file Creative Commons License