GENERAL INFO

Title: 000292906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191011
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: -2031.26256629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6100 2.1955 -1.9326 4.6462

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6851 -132.0962 -134.0660 -5.4107 5.9274 -1.6035

JOB |

Energies

Energy Value Units
SCF Done: -2031.26260221 Eh
Zero-point correction 0.191499 Eh
Thermal correction to Energy 0.207801 Eh
Thermal correction to Enthalpy 0.208745 Eh
Thermal correction to Gibbs Free Energy 0.145009 Eh
Sum of electronic and zero-point Energies -2031.071103 Eh
Sum of electronic and thermal Energies -2031.054801 Eh
Sum of electronic and thermal Enthalpies -2031.053857 Eh
Sum of electronic and thermal Free Energies -2031.117594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3275 3.1093 -0.9184 4.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6253 -129.7415 -135.2563 -9.3862 2.5225 -0.3543

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