GENERAL INFO

Title: 000112079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88209
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: -1032.30976311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5909 1.2154 -0.9727 2.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4266 -82.6121 -74.5281 13.3386 0.6554 -1.5579

JOB |

Energies

Energy Value Units
SCF Done: -1032.30977536 Eh
Zero-point correction 0.151099 Eh
Thermal correction to Energy 0.164440 Eh
Thermal correction to Enthalpy 0.165385 Eh
Thermal correction to Gibbs Free Energy 0.107830 Eh
Sum of electronic and zero-point Energies -1032.158676 Eh
Sum of electronic and thermal Energies -1032.145335 Eh
Sum of electronic and thermal Enthalpies -1032.144391 Eh
Sum of electronic and thermal Free Energies -1032.201946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5929 -0.4796 1.4788 2.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7669 -80.1999 -75.3540 -12.4372 5.9252 2.2570

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