GENERAL INFO

Title: 000292876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Cl3O
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: -2031.26670138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4770 2.8161 0.3098 2.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8813 -125.6757 -134.8513 -2.6266 -0.2159 1.4253

JOB |

Energies

Energy Value Units
SCF Done: -2031.26669065 Eh
Zero-point correction 0.191578 Eh
Thermal correction to Energy 0.208778 Eh
Thermal correction to Enthalpy 0.209722 Eh
Thermal correction to Gibbs Free Energy 0.141955 Eh
Sum of electronic and zero-point Energies -2031.075113 Eh
Sum of electronic and thermal Energies -2031.057912 Eh
Sum of electronic and thermal Enthalpies -2031.056968 Eh
Sum of electronic and thermal Free Energies -2031.124736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5548 -2.8190 -0.0151 2.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6382 -125.8081 -135.0560 -1.0773 0.1240 -0.2031

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