GENERAL INFO

Title: 000079576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -1032.30875650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9039 0.3316 0.9596 1.3594

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3168 -74.4345 -79.6804 -0.7362 -0.1778 -11.2951

JOB |

Energies

Energy Value Units
SCF Done: -1032.30875979 Eh
Zero-point correction 0.150404 Eh
Thermal correction to Energy 0.164592 Eh
Thermal correction to Enthalpy 0.165536 Eh
Thermal correction to Gibbs Free Energy 0.106118 Eh
Sum of electronic and zero-point Energies -1032.158356 Eh
Sum of electronic and thermal Energies -1032.144168 Eh
Sum of electronic and thermal Enthalpies -1032.143223 Eh
Sum of electronic and thermal Free Energies -1032.202642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3003 -0.9914 -0.8803 1.3594

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5212 -73.0206 -75.2526 6.0227 8.0626 -8.4864

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