GENERAL INFO

Title: 000171346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -954.732454167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3126 0.3336 -0.5593 5.3524

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4801 -61.5468 -73.4592 6.9596 0.4740 4.7976

JOB |

Energies

Energy Value Units
SCF Done: -954.732359090 Eh
Zero-point correction 0.104953 Eh
Thermal correction to Energy 0.115028 Eh
Thermal correction to Enthalpy 0.115972 Eh
Thermal correction to Gibbs Free Energy 0.068055 Eh
Sum of electronic and zero-point Energies -954.627406 Eh
Sum of electronic and thermal Energies -954.617331 Eh
Sum of electronic and thermal Enthalpies -954.616387 Eh
Sum of electronic and thermal Free Energies -954.664305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2508 -0.7832 -0.6855 5.3530

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5594 -62.8385 -73.3402 6.5012 -1.4039 -5.0685

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