GENERAL INFO

Title: 000237902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11ClO4
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: -1185.68735155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4578 1.1928 -2.2538 2.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8115 -105.4885 -97.3163 -10.7791 9.1333 -0.5522

JOB |

Energies

Energy Value Units
SCF Done: -1185.68734662 Eh
Zero-point correction 0.202360 Eh
Thermal correction to Energy 0.216381 Eh
Thermal correction to Enthalpy 0.217325 Eh
Thermal correction to Gibbs Free Energy 0.158711 Eh
Sum of electronic and zero-point Energies -1185.484987 Eh
Sum of electronic and thermal Energies -1185.470965 Eh
Sum of electronic and thermal Enthalpies -1185.470021 Eh
Sum of electronic and thermal Free Energies -1185.528635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3712 -1.1648 -2.3218 2.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8436 -105.2847 -97.8692 -9.4594 -8.4468 0.5092

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