GENERAL INFO

Title: 000064928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 1 O 4
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: -1339.14339782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6095 1.9860 0.8822 3.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8767 -119.7740 -118.4807 16.8517 9.8464 -3.6580

JOB |

Energies

Energy Value Units
SCF Done: -1339.14339790 Eh
Zero-point correction 0.244093 Eh
Thermal correction to Energy 0.262705 Eh
Thermal correction to Enthalpy 0.263649 Eh
Thermal correction to Gibbs Free Energy 0.193667 Eh
Sum of electronic and zero-point Energies -1338.899305 Eh
Sum of electronic and thermal Energies -1338.880693 Eh
Sum of electronic and thermal Enthalpies -1338.879749 Eh
Sum of electronic and thermal Free Energies -1338.949731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4843 -2.2056 -0.7039 3.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0029 -118.2937 -118.8201 -16.7309 -9.7330 -3.6981

Report data Creative Commons License
This HTML file Creative Commons License