GENERAL INFO

Title: 000228095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154221
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: -1185.76867931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0173 -1.5228 0.0598 1.5241

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1872 -103.6787 -99.1831 4.8524 2.6291 6.6863

JOB |

Energies

Energy Value Units
SCF Done: -1185.76866066 Eh
Zero-point correction 0.199917 Eh
Thermal correction to Energy 0.215669 Eh
Thermal correction to Enthalpy 0.216613 Eh
Thermal correction to Gibbs Free Energy 0.152061 Eh
Sum of electronic and zero-point Energies -1185.568743 Eh
Sum of electronic and thermal Energies -1185.552992 Eh
Sum of electronic and thermal Enthalpies -1185.552048 Eh
Sum of electronic and thermal Free Energies -1185.616600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0245 1.5205 0.1001 1.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8447 -104.5114 -98.1848 -4.9701 -2.0004 5.6382

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