GENERAL INFO

Title: 000243622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClO2
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: -1228.09267684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7336 -3.3087 -0.9918 3.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2944 -117.2439 -111.7705 4.5567 0.9376 -6.3997

JOB |

Energies

Energy Value Units
SCF Done: -1228.09270497 Eh
Zero-point correction 0.266929 Eh
Thermal correction to Energy 0.283418 Eh
Thermal correction to Enthalpy 0.284362 Eh
Thermal correction to Gibbs Free Energy 0.220980 Eh
Sum of electronic and zero-point Energies -1227.825776 Eh
Sum of electronic and thermal Energies -1227.809287 Eh
Sum of electronic and thermal Enthalpies -1227.808343 Eh
Sum of electronic and thermal Free Energies -1227.871725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7680 3.4431 0.1427 3.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2733 -119.0953 -109.0590 -4.3810 0.3579 -4.2525

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