GENERAL INFO

Title: 000074712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -1728.15158797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5090 3.5760 0.0529 5.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8927 -140.2052 -133.6635 -4.0176 -0.2967 1.3505

JOB |

Energies

Energy Value Units
SCF Done: -1728.15157139 Eh
Zero-point correction 0.318979 Eh
Thermal correction to Energy 0.341714 Eh
Thermal correction to Enthalpy 0.342658 Eh
Thermal correction to Gibbs Free Energy 0.261068 Eh
Sum of electronic and zero-point Energies -1727.832593 Eh
Sum of electronic and thermal Energies -1727.809858 Eh
Sum of electronic and thermal Enthalpies -1727.808914 Eh
Sum of electronic and thermal Free Energies -1727.890504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5348 -3.5428 0.0803 5.7552

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0812 -139.7676 -133.5327 -2.1401 0.0730 -1.3228

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