GENERAL INFO

Title: 000222377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129966
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: -1111.77009548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7238 3.7932 -1.6476 4.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6078 -97.5534 -92.1911 5.4456 8.8890 2.6104

JOB |

Energies

Energy Value Units
SCF Done: -1111.77007834 Eh
Zero-point correction 0.217152 Eh
Thermal correction to Energy 0.232787 Eh
Thermal correction to Enthalpy 0.233731 Eh
Thermal correction to Gibbs Free Energy 0.171454 Eh
Sum of electronic and zero-point Energies -1111.552926 Eh
Sum of electronic and thermal Energies -1111.537292 Eh
Sum of electronic and thermal Enthalpies -1111.536348 Eh
Sum of electronic and thermal Free Energies -1111.598625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7683 3.9533 -1.9635 4.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6219 -94.0838 -95.1673 7.3887 7.0477 0.1390

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