GENERAL INFO

Title: 000082128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 1 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: -994.013816325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4903 1.2965 0.9017 4.7600

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5237 -67.4171 -83.1513 8.0549 -2.2982 2.0521

JOB |

Energies

Energy Value Units
SCF Done: -994.013845315 Eh
Zero-point correction 0.133211 Eh
Thermal correction to Energy 0.143751 Eh
Thermal correction to Enthalpy 0.144695 Eh
Thermal correction to Gibbs Free Energy 0.095776 Eh
Sum of electronic and zero-point Energies -993.880634 Eh
Sum of electronic and thermal Energies -993.870094 Eh
Sum of electronic and thermal Enthalpies -993.869150 Eh
Sum of electronic and thermal Free Energies -993.918069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4858 -1.2960 -0.9254 4.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3295 -67.5449 -83.5505 -8.2918 2.3291 1.0374

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