GENERAL INFO

Title: 000296025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClO3
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: -1111.78307029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0899 -2.2165 -1.2800 2.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3276 -95.6070 -89.8550 10.6689 -8.4785 -4.0899

JOB |

Energies

Energy Value Units
SCF Done: -1111.78304866 Eh
Zero-point correction 0.217736 Eh
Thermal correction to Energy 0.233451 Eh
Thermal correction to Enthalpy 0.234395 Eh
Thermal correction to Gibbs Free Energy 0.172433 Eh
Sum of electronic and zero-point Energies -1111.565313 Eh
Sum of electronic and thermal Energies -1111.549597 Eh
Sum of electronic and thermal Enthalpies -1111.548653 Eh
Sum of electronic and thermal Free Energies -1111.610615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8619 -2.3980 1.1166 2.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6731 -96.0944 -94.4147 -1.2322 -10.3534 4.3740

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