GENERAL INFO

Title: 000239562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9Cl3O4
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: -1952.27643880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6407 1.7255 3.2562 3.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1173 -98.5170 -115.5473 -2.4973 -1.6028 0.2943

JOB |

Energies

Energy Value Units
SCF Done: -1952.27643787 Eh
Zero-point correction 0.157671 Eh
Thermal correction to Energy 0.173891 Eh
Thermal correction to Enthalpy 0.174835 Eh
Thermal correction to Gibbs Free Energy 0.107282 Eh
Sum of electronic and zero-point Energies -1952.118767 Eh
Sum of electronic and thermal Energies -1952.102547 Eh
Sum of electronic and thermal Enthalpies -1952.101603 Eh
Sum of electronic and thermal Free Energies -1952.169156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3277 1.4841 -3.4173 3.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7492 -108.7739 -102.4339 1.2833 4.8962 6.5431

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