GENERAL INFO

Title: 000158828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 Cl 2 O 2
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: -1774.37058046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3086 0.1748 -0.8136 0.8876

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1609 -149.9348 -162.0746 -4.5796 -2.2001 -3.3393

JOB |

Energies

Energy Value Units
SCF Done: -1774.37039848 Eh
Zero-point correction 0.465831 Eh
Thermal correction to Energy 0.492632 Eh
Thermal correction to Enthalpy 0.493577 Eh
Thermal correction to Gibbs Free Energy 0.404187 Eh
Sum of electronic and zero-point Energies -1773.904567 Eh
Sum of electronic and thermal Energies -1773.877766 Eh
Sum of electronic and thermal Enthalpies -1773.876822 Eh
Sum of electronic and thermal Free Energies -1773.966211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2750 0.2191 0.8150 0.8876

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4751 -147.7871 -161.9285 6.1904 -3.0536 3.1515

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