GENERAL INFO

Title: 000232506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139086
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: -1185.68562275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2909 3.1317 0.2734 3.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5833 -101.8058 -102.2105 -0.7067 -2.8482 3.4700

JOB |

Energies

Energy Value Units
SCF Done: -1185.68562386 Eh
Zero-point correction 0.200944 Eh
Thermal correction to Energy 0.215477 Eh
Thermal correction to Enthalpy 0.216421 Eh
Thermal correction to Gibbs Free Energy 0.157226 Eh
Sum of electronic and zero-point Energies -1185.484680 Eh
Sum of electronic and thermal Energies -1185.470147 Eh
Sum of electronic and thermal Enthalpies -1185.469202 Eh
Sum of electronic and thermal Free Energies -1185.528398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2423 -3.1294 0.3400 3.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6774 -100.7041 -102.0449 -0.7050 2.8566 -3.5844

Report data Creative Commons License
This HTML file Creative Commons License