GENERAL INFO

Title: 000036477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 3 O 3
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: -1912.77356950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8680 3.5641 0.3485 4.0390

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0974 -108.8468 -100.8811 9.2555 1.2787 -0.1238

JOB |

Energies

Energy Value Units
SCF Done: -1912.77355238 Eh
Zero-point correction 0.114495 Eh
Thermal correction to Energy 0.128361 Eh
Thermal correction to Enthalpy 0.129305 Eh
Thermal correction to Gibbs Free Energy 0.070893 Eh
Sum of electronic and zero-point Energies -1912.659057 Eh
Sum of electronic and thermal Energies -1912.645192 Eh
Sum of electronic and thermal Enthalpies -1912.644248 Eh
Sum of electronic and thermal Free Energies -1912.702660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1820 3.3993 0.0187 4.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8370 -109.4026 -100.9356 9.0753 0.0758 -0.0628

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