GENERAL INFO

Title: 000112951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 Cl 3 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: -2374.22755264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8332 1.0311 -0.2809 3.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2415 -156.2943 -171.0597 5.2128 -0.8863 3.8905

JOB |

Energies

Energy Value Units
SCF Done: -2374.22746726 Eh
Zero-point correction 0.273346 Eh
Thermal correction to Energy 0.296610 Eh
Thermal correction to Enthalpy 0.297554 Eh
Thermal correction to Gibbs Free Energy 0.214769 Eh
Sum of electronic and zero-point Energies -2373.954122 Eh
Sum of electronic and thermal Energies -2373.930857 Eh
Sum of electronic and thermal Enthalpies -2373.929913 Eh
Sum of electronic and thermal Free Energies -2374.012698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9425 0.6735 -0.2265 3.0271

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1744 -154.8677 -171.3018 3.5851 -1.4636 2.7676

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