GENERAL INFO

Title: 000056310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 Cl 2 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: -1647.20805517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9226 1.5220 -1.7063 2.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7313 -123.9457 -119.0543 6.0573 7.1893 -4.6053

JOB |

Energies

Energy Value Units
SCF Done: -1647.20805005 Eh
Zero-point correction 0.216012 Eh
Thermal correction to Energy 0.234289 Eh
Thermal correction to Enthalpy 0.235234 Eh
Thermal correction to Gibbs Free Energy 0.166110 Eh
Sum of electronic and zero-point Energies -1646.992038 Eh
Sum of electronic and thermal Energies -1646.973761 Eh
Sum of electronic and thermal Enthalpies -1646.972816 Eh
Sum of electronic and thermal Free Energies -1647.041940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9496 -1.3620 1.8226 2.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1061 -125.2443 -118.5083 -6.2359 -6.2798 -3.9636

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