GENERAL INFO

Title: 000015997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 Cl 2 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: -1803.27745034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8935 -1.8830 0.6492 5.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2624 -145.4413 -138.5649 -13.7142 0.0033 -1.0176

JOB |

Energies

Energy Value Units
SCF Done: -1803.27744910 Eh
Zero-point correction 0.322877 Eh
Thermal correction to Energy 0.346846 Eh
Thermal correction to Enthalpy 0.347790 Eh
Thermal correction to Gibbs Free Energy 0.262341 Eh
Sum of electronic and zero-point Energies -1802.954572 Eh
Sum of electronic and thermal Energies -1802.930603 Eh
Sum of electronic and thermal Enthalpies -1802.929659 Eh
Sum of electronic and thermal Free Energies -1803.015108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9128 -1.8772 0.5041 5.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1785 -145.2466 -138.4733 -12.6616 -0.6355 -1.6004

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