GENERAL INFO

Title: 000006964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 1 O 4
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: -1068.00965600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1898 2.7542 1.5860 3.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3010 -74.2368 -84.6865 -0.7978 -4.6897 -5.9741

JOB |

Energies

Energy Value Units
SCF Done: -1068.00961623 Eh
Zero-point correction 0.115670 Eh
Thermal correction to Energy 0.127335 Eh
Thermal correction to Enthalpy 0.128279 Eh
Thermal correction to Gibbs Free Energy 0.076542 Eh
Sum of electronic and zero-point Energies -1067.893946 Eh
Sum of electronic and thermal Energies -1067.882281 Eh
Sum of electronic and thermal Enthalpies -1067.881337 Eh
Sum of electronic and thermal Free Energies -1067.933075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5206 -2.7668 1.4873 3.1841

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2227 -74.4324 -85.0768 -1.5327 4.0472 6.6305

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