GENERAL INFO

Title: 000028208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -1264.01055535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0951 -0.3849 -2.2162 2.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0222 -115.0988 -114.9791 -9.9715 6.9569 -1.7187

JOB |

Energies

Energy Value Units
SCF Done: -1264.01053498 Eh
Zero-point correction 0.240743 Eh
Thermal correction to Energy 0.258614 Eh
Thermal correction to Enthalpy 0.259559 Eh
Thermal correction to Gibbs Free Energy 0.191387 Eh
Sum of electronic and zero-point Energies -1263.769792 Eh
Sum of electronic and thermal Energies -1263.751921 Eh
Sum of electronic and thermal Enthalpies -1263.750976 Eh
Sum of electronic and thermal Free Energies -1263.819148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0082 0.4882 2.2371 2.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0631 -114.2836 -115.2140 10.0350 -6.4578 -1.8742

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