GENERAL INFO

Title: 000226348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13Cl3O6
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: -2485.49264847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7742 -1.3665 2.8253 4.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5271 -169.1346 -164.7692 0.4175 -3.1165 -5.2965

JOB |

Energies

Energy Value Units
SCF Done: -2485.49268268 Eh
Zero-point correction 0.265639 Eh
Thermal correction to Energy 0.291706 Eh
Thermal correction to Enthalpy 0.292650 Eh
Thermal correction to Gibbs Free Energy 0.204535 Eh
Sum of electronic and zero-point Energies -2485.227044 Eh
Sum of electronic and thermal Energies -2485.200977 Eh
Sum of electronic and thermal Enthalpies -2485.200032 Eh
Sum of electronic and thermal Free Energies -2485.288147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7054 -1.3338 -2.9299 4.9085

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1160 -169.5467 -164.6135 -1.5486 -4.4993 5.1628

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