GENERAL INFO

Title: 000249806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11Cl3O4
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: -2029.55461307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1697 2.3464 0.9787 4.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9676 -107.2882 -118.9726 -0.4880 -0.4211 5.5623

JOB |

Energies

Energy Value Units
SCF Done: -2029.55463088 Eh
Zero-point correction 0.188686 Eh
Thermal correction to Energy 0.207646 Eh
Thermal correction to Enthalpy 0.208590 Eh
Thermal correction to Gibbs Free Energy 0.138044 Eh
Sum of electronic and zero-point Energies -2029.365945 Eh
Sum of electronic and thermal Energies -2029.346985 Eh
Sum of electronic and thermal Enthalpies -2029.346041 Eh
Sum of electronic and thermal Free Energies -2029.416587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2962 2.0517 -1.1968 4.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4011 -106.7204 -119.6007 0.4626 1.6446 -4.6733

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