GENERAL INFO

Title: 000287066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClO4
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: -1146.46189519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9352 -1.7491 -2.1328 2.9125

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5435 -94.0001 -92.4615 7.0697 8.4396 -0.4445

JOB |

Energies

Energy Value Units
SCF Done: -1146.46189655 Eh
Zero-point correction 0.171910 Eh
Thermal correction to Energy 0.185381 Eh
Thermal correction to Enthalpy 0.186325 Eh
Thermal correction to Gibbs Free Energy 0.129618 Eh
Sum of electronic and zero-point Energies -1146.289986 Eh
Sum of electronic and thermal Energies -1146.276515 Eh
Sum of electronic and thermal Enthalpies -1146.275571 Eh
Sum of electronic and thermal Free Energies -1146.332279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7078 -0.8334 -2.6998 2.9129

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6725 -93.5007 -94.3113 2.7945 8.4158 -1.1090

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