GENERAL INFO

Title: 000045258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 3 O 4
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: -1990.31242686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4820 0.8617 -3.9497 4.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8962 -117.5002 -110.0901 -9.7495 1.4492 -1.7889

JOB |

Energies

Energy Value Units
SCF Done: -1990.31240094 Eh
Zero-point correction 0.162807 Eh
Thermal correction to Energy 0.179779 Eh
Thermal correction to Enthalpy 0.180723 Eh
Thermal correction to Gibbs Free Energy 0.111077 Eh
Sum of electronic and zero-point Energies -1990.149594 Eh
Sum of electronic and thermal Energies -1990.132622 Eh
Sum of electronic and thermal Enthalpies -1990.131678 Eh
Sum of electronic and thermal Free Energies -1990.201324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4596 0.5574 -4.0066 4.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5050 -117.2816 -108.0235 -9.6046 -4.8798 -1.0863

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