GENERAL INFO

Title: 000184259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -993.060655750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1784 0.8034 0.0008 2.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9090 -80.1861 -69.2578 5.5650 -0.0022 0.0152

JOB |

Energies

Energy Value Units
SCF Done: -993.060655703 Eh
Zero-point correction 0.124626 Eh
Thermal correction to Energy 0.135848 Eh
Thermal correction to Enthalpy 0.136793 Eh
Thermal correction to Gibbs Free Energy 0.086146 Eh
Sum of electronic and zero-point Energies -992.936029 Eh
Sum of electronic and thermal Energies -992.924807 Eh
Sum of electronic and thermal Enthalpies -992.923863 Eh
Sum of electronic and thermal Free Energies -992.974509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1717 -0.8214 0.0019 2.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9486 -79.9409 -69.2578 4.8963 -0.0017 -0.0042

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