GENERAL INFO

Title: 000111028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -1845.91888022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5695 -2.3839 0.5235 2.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1909 -154.6544 -156.8160 -10.7808 5.6763 1.7029

JOB |

Energies

Energy Value Units
SCF Done: -1845.91862355 Eh
Zero-point correction 0.403067 Eh
Thermal correction to Energy 0.427912 Eh
Thermal correction to Enthalpy 0.428856 Eh
Thermal correction to Gibbs Free Energy 0.344049 Eh
Sum of electronic and zero-point Energies -1845.515557 Eh
Sum of electronic and thermal Energies -1845.490711 Eh
Sum of electronic and thermal Enthalpies -1845.489767 Eh
Sum of electronic and thermal Free Energies -1845.574574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0552 2.2067 -0.5467 2.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4764 -148.4706 -156.9712 11.3462 -5.5721 0.3939

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