GENERAL INFO

Title: 000240745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148429
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: -1146.45176889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1077 3.4860 -1.1410 7.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7953 -88.9051 -91.7807 -12.8974 0.8564 4.1691

JOB |

Energies

Energy Value Units
SCF Done: -1146.45173503 Eh
Zero-point correction 0.171006 Eh
Thermal correction to Energy 0.185561 Eh
Thermal correction to Enthalpy 0.186506 Eh
Thermal correction to Gibbs Free Energy 0.128942 Eh
Sum of electronic and zero-point Energies -1146.280729 Eh
Sum of electronic and thermal Energies -1146.266174 Eh
Sum of electronic and thermal Enthalpies -1146.265229 Eh
Sum of electronic and thermal Free Energies -1146.322793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1325 -3.4461 1.1293 7.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7044 -88.1156 -90.9814 11.7694 0.0017 4.5391

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