GENERAL INFO

Title: 000055244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 1 O 3
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: -1186.68658433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2011 4.0899 1.2343 4.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4216 -117.5697 -106.7664 4.6102 0.8346 -3.4916

JOB |

Energies

Energy Value Units
SCF Done: -1186.68655092 Eh
Zero-point correction 0.207146 Eh
Thermal correction to Energy 0.222105 Eh
Thermal correction to Enthalpy 0.223049 Eh
Thermal correction to Gibbs Free Energy 0.164263 Eh
Sum of electronic and zero-point Energies -1186.479405 Eh
Sum of electronic and thermal Energies -1186.464446 Eh
Sum of electronic and thermal Enthalpies -1186.463502 Eh
Sum of electronic and thermal Free Energies -1186.522288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 -4.2762 0.0626 4.2767

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9407 -115.6736 -105.7398 -7.2872 -0.0980 -0.1309

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