GENERAL INFO

Title: 000055327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 3 O 2
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: -1838.78910589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1439 1.2392 -0.0677 2.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1048 -91.3080 -95.7078 6.4173 5.2343 -4.3437

JOB |

Energies

Energy Value Units
SCF Done: -1838.78904334 Eh
Zero-point correction 0.131796 Eh
Thermal correction to Energy 0.145924 Eh
Thermal correction to Enthalpy 0.146868 Eh
Thermal correction to Gibbs Free Energy 0.089558 Eh
Sum of electronic and zero-point Energies -1838.657247 Eh
Sum of electronic and thermal Energies -1838.643119 Eh
Sum of electronic and thermal Enthalpies -1838.642175 Eh
Sum of electronic and thermal Free Energies -1838.699485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9338 1.5487 -0.0120 2.4775

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7394 -89.2938 -94.3724 6.7179 5.1104 -3.4008

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