GENERAL INFO

Title: 000103600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 Cl 2 O 3
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: -1726.92929951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8693 2.2371 0.1735 3.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2068 -118.8980 -139.3489 5.0289 -2.1551 1.7946

JOB |

Energies

Energy Value Units
SCF Done: -1726.92931950 Eh
Zero-point correction 0.294937 Eh
Thermal correction to Energy 0.315826 Eh
Thermal correction to Enthalpy 0.316770 Eh
Thermal correction to Gibbs Free Energy 0.242884 Eh
Sum of electronic and zero-point Energies -1726.634382 Eh
Sum of electronic and thermal Energies -1726.613494 Eh
Sum of electronic and thermal Enthalpies -1726.612550 Eh
Sum of electronic and thermal Free Energies -1726.686435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0164 2.0399 0.0772 3.6422

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1646 -118.7230 -138.2921 -1.9342 -3.3242 3.8967

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