GENERAL INFO

Title: 000043382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 1 O 4
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: -1261.84437947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8726 -0.4314 1.1487 1.5057

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7799 -97.4149 -115.9113 -16.1772 -3.3913 -4.3090

JOB |

Energies

Energy Value Units
SCF Done: -1261.84438445 Eh
Zero-point correction 0.211222 Eh
Thermal correction to Energy 0.228025 Eh
Thermal correction to Enthalpy 0.228969 Eh
Thermal correction to Gibbs Free Energy 0.163097 Eh
Sum of electronic and zero-point Energies -1261.633162 Eh
Sum of electronic and thermal Energies -1261.616359 Eh
Sum of electronic and thermal Enthalpies -1261.615415 Eh
Sum of electronic and thermal Free Energies -1261.681288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8599 0.4522 -1.1501 1.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6974 -96.0038 -115.7168 14.6797 3.5375 -4.5436

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