GENERAL INFO

Title: 000240132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClO4
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: -1186.90381361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0988 2.7676 -1.1914 5.0871

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8591 -98.0613 -103.3468 -2.3174 -2.4868 4.6966

JOB |

Energies

Energy Value Units
SCF Done: -1186.90372498 Eh
Zero-point correction 0.221832 Eh
Thermal correction to Energy 0.238239 Eh
Thermal correction to Enthalpy 0.239183 Eh
Thermal correction to Gibbs Free Energy 0.173434 Eh
Sum of electronic and zero-point Energies -1186.681893 Eh
Sum of electronic and thermal Energies -1186.665486 Eh
Sum of electronic and thermal Enthalpies -1186.664542 Eh
Sum of electronic and thermal Free Energies -1186.730291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1656 2.1478 -1.9781 5.0871

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1627 -96.3573 -105.7830 -4.5396 -1.3242 3.0834

Report data Creative Commons License
This HTML file Creative Commons License