GENERAL INFO

Title: 000117453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 Cl 1 O 2
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: -1303.00875199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5801 0.3265 0.8500 1.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4564 -117.0633 -128.6088 -0.0318 3.4438 6.7860

JOB |

Energies

Energy Value Units
SCF Done: -1303.00870456 Eh
Zero-point correction 0.254433 Eh
Thermal correction to Energy 0.271879 Eh
Thermal correction to Enthalpy 0.272823 Eh
Thermal correction to Gibbs Free Energy 0.206080 Eh
Sum of electronic and zero-point Energies -1302.754271 Eh
Sum of electronic and thermal Energies -1302.736826 Eh
Sum of electronic and thermal Enthalpies -1302.735882 Eh
Sum of electronic and thermal Free Energies -1302.802625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5924 -0.1420 0.8917 1.0799

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8354 -118.7136 -126.6157 -0.1081 -4.5649 -7.1421

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