GENERAL INFO

Title: 000208661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 Cl 1 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: -1385.35980589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6435 0.7019 -4.7540 6.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0987 -130.9514 -140.2679 5.5839 3.3813 -4.3563

JOB |

Energies

Energy Value Units
SCF Done: -1385.35966700 Eh
Zero-point correction 0.389326 Eh
Thermal correction to Energy 0.413090 Eh
Thermal correction to Enthalpy 0.414034 Eh
Thermal correction to Gibbs Free Energy 0.333683 Eh
Sum of electronic and zero-point Energies -1384.970341 Eh
Sum of electronic and thermal Energies -1384.946578 Eh
Sum of electronic and thermal Enthalpies -1384.945633 Eh
Sum of electronic and thermal Free Energies -1385.025984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7718 -2.5777 3.9370 6.0308

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6903 -129.1285 -142.7879 -4.9697 -7.0197 0.4511

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